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    CAS 767340-03-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 767340-03-4, (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine, 847445-81-2, 3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one, Sitagliptin enamine, (z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
    Molecular Formula
    C16H13F6N5O
    Molecular Weight
    405.30  g/mol
    InChI Key
    RLSFDUAUKXKPCZ-UITAMQMPSA-N
    FDA UNII
    DC8PXU74K8
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (Z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one
    2.1.2 InChI
    InChI=1S/C16H13F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4-6H,1-3,7,23H2/b9-5-
    2.1.3 InChI Key
    RLSFDUAUKXKPCZ-UITAMQMPSA-N
    2.1.4 Canonical SMILES
    C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)C=C(CC3=CC(=C(C=C3F)F)F)N
    2.1.5 Isomeric SMILES
    C1CN2C(=NN=C2C(F)(F)F)CN1C(=O)/C=C(/CC3=CC(=C(C=C3F)F)F)\N
    2.2 Other Identifiers
    2.2.1 UNII
    DC8PXU74K8
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 767340-03-4

    2. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

    3. 847445-81-2

    4. 3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

    5. Sitagliptin Enamine

    6. (z)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one

    7. Sitagliptin Enamine Impurity

    8. Dc8pxu74k8

    9. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

    10. (2z)-3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-2-buten-1-one

    11. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifl

    12. (z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

    13. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo-[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

    14. (2z)-3-amino-1-(3-(trifluoromethyl)-5,6-dihydro(1,2,4)triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)but-2-en-1-one

    15. (2z)-3-amino-1-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)but-2-en-1-one

    16. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2

    17. 2-buten-1-one, 3-amino-1-[5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo[4,3-a]pyrazin-7(8h)-yl]-4-(2,4,5-trifluorophenyl)-, (2z)-

    18. (2z)-3-amino-1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)-2-buten-1-one

    19. (2z)-4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl)-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

    20. 2-buten-1-one, 3-amino-1-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-4-(2,4,5-trifluorophenyl)-, (2z)-

    21. Ironsaccharate

    22. Sitagliptin Impurity 34

    23. Unii-dc8pxu74k8

    24. Ec 616-378-0

    25. Schembl1136099

    26. Schembl1136102

    27. Dtxsid301103416

    28. Bcp12221

    29. Bbl032147

    30. Mfcd12031551

    31. Stl373058

    32. Akos015918104

    33. Zinc100019056

    34. Ds-13428

    35. Am20090688

    36. Cs-0155224

    37. 340o034

    38. A855356

    39. A864024

    40. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]

    41. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin

    42. (2z)-4-oxo-4-[3-(trifluorome)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazine-7(8h)-yl]-1-(2,4,5-trifluoroph)but-2-en-2-amine

    43. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7( 8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

    44. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl-]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

    45. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

    46. (2z)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

    47. (2z)4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-alpha]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)but-2-en-2-amine

    48. (z)-1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine-7-yl]-3-amino-4-(2,4,5-trifluorophenyl)-2-butene-1-one

    49. 1-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine-7-yl]-3-amino-4-(2,4,5-trifluorophenyl)-2-butene-1-one

    2.4 Create Date
    2009-05-28
    3 Chemical and Physical Properties
    Molecular Weight 405.30 g/mol
    Molecular Formula C16H13F6N5O
    XLogP31.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count3
    Exact Mass405.10242903 g/mol
    Monoisotopic Mass405.10242903 g/mol
    Topological Polar Surface Area77 Ų
    Heavy Atom Count28
    Formal Charge0
    Complexity617
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count1
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1