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    Inaxaplin

    DEVELOPMENTS

    DIGITAL CONTENT

    PharmaCompass
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    2D Structure
    Also known as: Inaxaplin [inn], S2sj2rvz6y, 2446816-88-0, Unii-s2sj2rvz6y, Schembl22118376, Ex-a6319
    Molecular Formula
    C21H18F3N3O3
    Molecular Weight
    417.4  g/mol
    InChI Key
    CTXLPYZCBOVVQK-UZLBHIALSA-N
    FDA UNII
    S2SJ2RVZ6Y
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-[5,7-difluoro-2-(4-fluorophenyl)-1H-indol-3-yl]-N-[(3S,4R)-4-hydroxy-2-oxopyrrolidin-3-yl]propanamide
    2.1.2 InChI
    InChI=1S/C21H18F3N3O3/c22-11-3-1-10(2-4-11)18-13(14-7-12(23)8-15(24)19(14)27-18)5-6-17(29)26-20-16(28)9-25-21(20)30/h1-4,7-8,16,20,27-28H,5-6,9H2,(H,25,30)(H,26,29)/t16-,20+/m1/s1
    2.1.3 InChI Key
    CTXLPYZCBOVVQK-UZLBHIALSA-N
    2.1.4 Canonical SMILES
    C1C(C(C(=O)N1)NC(=O)CCC2=C(NC3=C2C=C(C=C3F)F)C4=CC=C(C=C4)F)O
    2.1.5 Isomeric SMILES
    C1[C@H]([C@@H](C(=O)N1)NC(=O)CCC2=C(NC3=C2C=C(C=C3F)F)C4=CC=C(C=C4)F)O
    2.2 Other Identifiers
    2.2.1 UNII
    S2SJ2RVZ6Y
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Inaxaplin [inn]

    2. S2sj2rvz6y

    3. 2446816-88-0

    4. Unii-s2sj2rvz6y

    5. Schembl22118376

    6. Ex-a6319

    7. Hy-132820

    8. Cs-0204094

    9. 3-(5,7-difluoro-2-(4-fluorophenyl)-1h-indol-3-yl)-n-((3s,4r)-4-hydroxy-2-oxopyrrolidin-3-yl)propanamide

    2.4 Create Date
    2020-08-12
    3 Chemical and Physical Properties
    Molecular Weight 417.4 g/mol
    Molecular Formula C21H18F3N3O3
    XLogP32.1
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count5
    Exact Mass417.13002593 g/mol
    Monoisotopic Mass417.13002593 g/mol
    Topological Polar Surface Area94.2 Ų
    Heavy Atom Count30
    Formal Charge0
    Complexity646
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1