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    Azelaprag

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    DIGITAL CONTENT

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    2D Structure
    Also known as: Azelaprag [inn], 4b8rej8zgy, Unii-4b8rej8zgy, 2049980-18-7, Amg 986, 2-pyrimidineethanesulfonamide, n-(4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4h-1,2,4-triazol-3-yl)-alpha,beta,5-trimethyl-, (alphas,betar)-
    Molecular Formula
    C25H29N7O4S
    Molecular Weight
    523.6  g/mol
    InChI Key
    DOMQFIFVDIAOOT-ROUUACIJSA-N
    FDA UNII
    4B8REJ8ZGY
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methylpyridin-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
    2.1.2 InChI
    InChI=1S/C25H29N7O4S/c1-15-10-19(14-26-11-15)24-29-30-25(32(24)22-20(35-5)8-7-9-21(22)36-6)31-37(33,34)18(4)17(3)23-27-12-16(2)13-28-23/h7-14,17-18H,1-6H3,(H,30,31)/t17-,18-/m0/s1
    2.1.3 InChI Key
    DOMQFIFVDIAOOT-ROUUACIJSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=CN=C1)C2=NN=C(N2C3=C(C=CC=C3OC)OC)NS(=O)(=O)C(C)C(C)C4=NC=C(C=N4)C
    2.1.5 Isomeric SMILES
    CC1=CC(=CN=C1)C2=NN=C(N2C3=C(C=CC=C3OC)OC)NS(=O)(=O)[C@@H](C)[C@H](C)C4=NC=C(C=N4)C
    2.2 Other Identifiers
    2.2.1 UNII
    4B8REJ8ZGY
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Azelaprag [inn]

    2. 4b8rej8zgy

    3. Unii-4b8rej8zgy

    4. 2049980-18-7

    5. Amg 986

    6. 2-pyrimidineethanesulfonamide, N-(4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4h-1,2,4-triazol-3-yl)-alpha,beta,5-trimethyl-, (alphas,betar)-

    7. Amg986

    8. Chembl4866732

    9. Schembl18247065

    10. Gtpl10061

    11. Amg-986

    12. Bdbm363380

    13. Akos040741204

    14. Us9845310, Example 506.0

    15. Example 263 [wo2016187308a1]

    16. Hy-109111

    17. Cs-0077720

    18. (2s,3r)-n-(4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4h-1,2,4-triazol-3-yl)-3-(5-methyl-2-pyrazinyl)-2-butanesulfonamide

    19. (2s,3r)-n-[4-(2,6-dimethoxyphenyl)-5-(5-methylpyridin-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

    20. 2-pyrimidineethanesulfonamide, N-(4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-4h-1,2,4-triazol-3-yl)-.alpha.,.beta.,5-trimethyl-, (.alpha.s,.beta.r)-

    2.4 Create Date
    2016-12-08
    3 Chemical and Physical Properties
    Molecular Weight 523.6 g/mol
    Molecular Formula C25H29N7O4S
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count10
    Rotatable Bond Count9
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area142
    Heavy Atom Count37
    Formal Charge0
    Complexity810
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1