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    Vanzacaftor

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    2D Structure
    Also known as: Vanzacaftor [inn], Com1pop492, Unii-com1pop492, 2374124-49-7, Vanzacaftor [usan], Schembl21256307
    Molecular Formula
    C32H39N7O4S
    Molecular Weight
    617.8  g/mol
    InChI Key
    VCSUIBJKYCVWNF-NRFANRHFSA-N
    FDA UNII
    COM1POP492
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    (14S)-8-[3-(2-dispiro[2.0.24.13]heptan-7-ylethoxy)pyrazol-1-yl]-12,12-dimethyl-2,2-dioxo-26-thia-3,9,11,18,23-pentazatetracyclo[17.3.1.111,14.05,10]tetracosa-1(22),5(10),6,8,19(23),20-hexaen-4-one
    2.1.2 InChI
    InChI=1S/C32H39N7O4S/c1-30(2)19-21-5-4-16-33-24-6-3-7-27(34-24)44(41,42)37-29(40)22-8-9-25(35-28(22)38(30)20-21)39-17-10-26(36-39)43-18-11-23-31(12-13-31)32(23)14-15-32/h3,6-10,17,21,23H,4-5,11-16,18-20H2,1-2H3,(H,33,34)(H,37,40)/t21-/m0/s1
    2.1.3 InChI Key
    VCSUIBJKYCVWNF-NRFANRHFSA-N
    2.1.4 Canonical SMILES
    CC1(CC2CCCNC3=NC(=CC=C3)S(=O)(=O)NC(=O)C4=C(N1C2)N=C(C=C4)N5C=CC(=N5)OCCC6C7(C68CC8)CC7)C
    2.1.5 Isomeric SMILES
    CC1(C[C@@H]2CCCNC3=NC(=CC=C3)S(=O)(=O)NC(=O)C4=C(N1C2)N=C(C=C4)N5C=CC(=N5)OCCC6C7(C68CC8)CC7)C
    2.2 Other Identifiers
    2.2.1 UNII
    COM1POP492
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Vanzacaftor [inn]

    2. Com1pop492

    3. Unii-com1pop492

    4. 2374124-49-7

    5. Vanzacaftor [usan]

    6. Schembl21256307

    7. Vx-121

    8. Hy-145603

    9. Cs-0376693

    10. 13h-17,20-methano-8,12-nitrilo-12h-pyrido[3,2-d][1,2,6,13]thiatriazacyclooctadecin-5(6h)-one, 2-[3-(2-dispiro[2.0.2.1]hept-7-ylethoxy)-1h-pyrazol-1-yl]-14,15,16,17,18,19-hexahydro-19,19-dimethyl-, 7,7-dioxide, (17s)-

    2.4 Create Date
    2019-11-02
    3 Chemical and Physical Properties
    Molecular Weight 617.8 g/mol
    Molecular Formula C32H39N7O4S
    XLogP35.7
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count9
    Rotatable Bond Count5
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area140
    Heavy Atom Count44
    Formal Charge0
    Complexity1200
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1