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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

CAS 767340-03-4
1 2D Structure

CAS 767340-03-4

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

BUILDING BLOCK

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