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    Elsubrutinib

    DEVELOPMENTS

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Abbv105, Elsubrutinib [inn], Abbv-105, Elsubrutinib [usan], 1643570-24-4, (s)-4-(1-acryloylpiperidin-3-yl)-1h-indole-7-carboxamide
    Molecular Formula
    C17H19N3O2
    Molecular Weight
    297.35  g/mol
    InChI Key
    UNHZLHSLZZWMNP-LLVKDONJSA-N
    FDA UNII
    1487U1Q3IQ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[(3S)-1-prop-2-enoylpiperidin-3-yl]-1H-indole-7-carboxamide
    2.1.2 InChI
    InChI=1S/C17H19N3O2/c1-2-15(21)20-9-3-4-11(10-20)12-5-6-14(17(18)22)16-13(12)7-8-19-16/h2,5-8,11,19H,1,3-4,9-10H2,(H2,18,22)/t11-/m1/s1
    2.1.3 InChI Key
    UNHZLHSLZZWMNP-LLVKDONJSA-N
    2.1.4 Canonical SMILES
    C=CC(=O)N1CCCC(C1)C2=C3C=CNC3=C(C=C2)C(=O)N
    2.1.5 Isomeric SMILES
    C=CC(=O)N1CCC[C@H](C1)C2=C3C=CNC3=C(C=C2)C(=O)N
    2.2 Other Identifiers
    2.2.1 UNII
    1487U1Q3IQ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Abbv105

    2. Elsubrutinib [inn]

    3. Abbv-105

    4. Elsubrutinib [usan]

    5. 1643570-24-4

    6. (s)-4-(1-acryloylpiperidin-3-yl)-1h-indole-7-carboxamide

    7. 1487u1q3iq

    8. 4-[(3s)-1-prop-2-enoylpiperidin-3-yl]-1h-indole-7-carboxamide

    9. 1h-indole-7-carboxamide, 4-((3s)-1-(1-oxo-2-propen-1-yl)-3-piperidinyl)-

    10. Starbld0001577

    11. Elsubrutinib [usan:inn]

    12. Unii-1487u1q3iq

    13. Chembl4594348

    14. Schembl16337209

    15. Gtpl10464

    16. Bdbm50557484

    17. Who 11113

    18. Zinc220885814

    19. Hy-109143

    20. Cs-0115958

    21. Example #30 (s) [wo2014210255a1]

    22. 4-((3s)-1-(prop-2-enoyl)-piperidin-3-yl)-1h-indole-7-carboxamide

    23. 1953227-31-0

    2.4 Create Date
    2016-02-23
    3 Chemical and Physical Properties
    Molecular Weight 297.35 g/mol
    Molecular Formula C17H19N3O2
    XLogP31.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area79.2
    Heavy Atom Count22
    Formal Charge0
    Complexity465
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1