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    CAS 486460-23-5

    PharmaCompass
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    2D Structure
    Also known as: 486460-23-5, (r)-tert-butyl (4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamate, C2vch5a4vg, Tert-butyl n-[(2r)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate, 1,1-dimethylethyl n-((1r)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)carbamate, Carbamic acid, n-((1r)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)-, 1,1-dimethylethyl ester
    Molecular Formula
    C21H23F6N5O3
    Molecular Weight
    507.4  g/mol
    InChI Key
    RHCVXZBZEKGRQP-GFCCVEGCSA-N
    FDA UNII
    C2VCH5A4VG
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    tert-butyl N-[(2R)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate
    2.1.2 InChI
    InChI=1S/C21H23F6N5O3/c1-20(2,3)35-19(34)28-12(6-11-7-14(23)15(24)9-13(11)22)8-17(33)31-4-5-32-16(10-31)29-30-18(32)21(25,26)27/h7,9,12H,4-6,8,10H2,1-3H3,(H,28,34)/t12-/m1/s1
    2.1.3 InChI Key
    RHCVXZBZEKGRQP-GFCCVEGCSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)OC(=O)NC(CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2
    2.1.5 Isomeric SMILES
    CC(C)(C)OC(=O)N[C@H](CC1=CC(=C(C=C1F)F)F)CC(=O)N2CCN3C(=NN=C3C(F)(F)F)C2
    2.2 Other Identifiers
    2.2.1 UNII
    C2VCH5A4VG
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 486460-23-5

    2. (r)-tert-butyl (4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamate

    3. C2vch5a4vg

    4. Tert-butyl N-[(2r)-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5h-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

    5. 1,1-dimethylethyl N-((1r)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)carbamate

    6. Carbamic Acid, N-((1r)-3-(5,6-dihydro-3-(trifluoromethyl)-1,2,4-triazolo(4,3-a)pyrazin-7(8h)-yl)-3-oxo-1-((2,4,5-trifluorophenyl)methyl)propyl)-, 1,1-dimethylethyl Ester

    7. Sitagliptin N-boc Impurity

    8. Unii-c2vch5a4vg

    9. Schembl1509255

    10. Dtxsid20676589

    11. As-82947

    12. J3.498.939g

    13. E84193

    14. (r)-tert-butyl(4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl)carbamate

    15. (r)-tert-butyl4-oxo-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]-triazolo[4,3-a]pyrazin-7(8h)-yl)-1-(2,4,5-trifluorophenyl)butan-2-yl-carbamate

    16. 7-[(3r)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)-butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

    17. 7-[(3r)-3-[(1,1-dimethylethoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

    18. 7-[(3r)-3-[n-(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)-butanoyl]-3-(trifluoromethyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

    19. 7-[(3r)-3-[n-(tert-butoxycarbonyl)amino]-4-(2,4,5-trifluorophenyl)butanoyl]-3-(trifluoro-methyl)-5,6,7,8-tetrahydro-1,2,4-triazolo[4,3-a]pyrazine

    20. Tert-butyl (r)-4-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl)-1-(2,4,5-trifluorophenyl)-4-oxobutan-2-yl-carbamate

    21. Tert-butyl [(2r)-4-oxo-4-[3-(trifluoromethyl)-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8h)-yl]-1-(2,4,5-trifluorophenyl)butan-2-yl]carbamate

    2.4 Create Date
    2010-08-09
    3 Chemical and Physical Properties
    Molecular Weight 507.4 g/mol
    Molecular Formula C21H23F6N5O3
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count7
    Exact Mass507.17050859 g/mol
    Monoisotopic Mass507.17050859 g/mol
    Topological Polar Surface Area89.4 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity767
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1