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    Deutivacaftor

    ACTIVE PHARMA INGREDIENTS

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: D9-ivacaftor, Ivacaftor d9, Ivacaftor-d9, Sha6u5fjzl, 1413431-07-8, Deutivacaftor [usan]
    Molecular Formula
    C24H28N2O3
    Molecular Weight
    401.5  g/mol
    InChI Key
    PURKAOJPTOLRMP-ASMGOKTBSA-N
    FDA UNII
    SHA6U5FJZL
    Deutivacaftor is under investigation in clinical trial NCT03227471 (A Study of VX-445 in Healthy Subjects and Subjects With Cystic Fibrosis).
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[2-tert-butyl-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-hydroxyphenyl]-4-oxo-1H-quinoline-3-carboxamide
    2.1.2 InChI
    InChI=1S/C24H28N2O3/c1-23(2,3)16-11-17(24(4,5)6)20(27)12-19(16)26-22(29)15-13-25-18-10-8-7-9-14(18)21(15)28/h7-13,27H,1-6H3,(H,25,28)(H,26,29)/i4D3,5D3,6D3
    2.1.3 InChI Key
    PURKAOJPTOLRMP-ASMGOKTBSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)C1=CC(=C(C=C1NC(=O)C2=CNC3=CC=CC=C3C2=O)O)C(C)(C)C
    2.1.5 Isomeric SMILES
    [2H]C([2H])([2H])C(C1=C(C=C(C(=C1)C(C)(C)C)NC(=O)C2=CNC3=CC=CC=C3C2=O)O)(C([2H])([2H])[2H])C([2H])([2H])[2H]
    2.2 Other Identifiers
    2.2.1 UNII
    SHA6U5FJZL
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. D9-ivacaftor

    2. Ivacaftor D9

    3. Ivacaftor-d9

    4. Sha6u5fjzl

    5. 1413431-07-8

    6. Deutivacaftor [usan]

    7. Ctp-656

    8. Vx-561

    9. N-[2-tert-butyl-4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-5-hydroxyphenyl]-4-oxo-1h-quinoline-3-carboxamide

    10. Unii-sha6u5fjzl

    11. Deutivacaftor [inn]

    12. Deutivacaftor (usan/inn)

    13. Deutivacaftor [who-dd]

    14. Chembl4297603

    15. Schembl15504743

    16. Hy-13017s

    17. Who 10704

    18. Db15141

    19. Cs-0068247

    20. D11423

    21. 3-quinolinecarboxamide, N-(2-(1,1-dimethylethyl)-4-(1,1-di(methyl-d3)ethyl- 2,2,2-d3)-5-hydroxyphenyl)-1,4-dihydro-4-oxo-

    22. N-(2-tert-butyl-5-hydroxy-4-(2-(2h3)methyl(1,1,1,3,3,3-2h6)propan-2-yl)phenyl)-4-oxo-1,4-dihydroquinoline-3-carboxamide

    2.4 Create Date
    2013-06-10
    3 Chemical and Physical Properties
    Molecular Weight 401.5 g/mol
    Molecular Formula C24H28N2O3
    XLogP35.6
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count4
    Exact Mass401.26648347 g/mol
    Monoisotopic Mass401.26648347 g/mol
    Topological Polar Surface Area78.4 Ų
    Heavy Atom Count29
    Formal Charge0
    Complexity671
    Isotope Atom Count9
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1