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    Emprumapimod

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    2D Structure
    Also known as: Pf-06802861, Pf-07265803, Chembl4802251, Who 12072, 1h-indazole-6-carboxamide, n-((1s)-1-(aminocarbonyl)-3-(dimethylamino)propyl)-5-(2,4-difluorophenoxy)-1-(2-methylpropyl)-2. n-((1s)-1-(aminocarbonyl)-3-(dimethylamino)propyl]-5-(2,4-difluorophenoxy)-1-(2-methylpropyl)-1h-indazole-6-carboxamide, 765914-60-1
    Molecular Formula
    C24H29F2N5O3
    Molecular Weight
    473.5  g/mol
    InChI Key
    GHTYIKRPXXXLDM-SFHVURJKSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[(2S)-1-amino-4-(dimethylamino)-1-oxobutan-2-yl]-1-tert-butyl-5-(2,4-difluorophenoxy)indazole-6-carboxamide
    2.1.2 InChI
    InChI=1S/C24H29F2N5O3/c1-24(2,3)31-19-12-16(23(33)29-18(22(27)32)8-9-30(4)5)21(10-14(19)13-28-31)34-20-7-6-15(25)11-17(20)26/h6-7,10-13,18H,8-9H2,1-5H3,(H2,27,32)(H,29,33)/t18-/m0/s1
    2.1.3 InChI Key
    GHTYIKRPXXXLDM-SFHVURJKSA-N
    2.1.4 Canonical SMILES
    CC(C)(C)N1C2=CC(=C(C=C2C=N1)OC3=C(C=C(C=C3)F)F)C(=O)NC(CCN(C)C)C(=O)N
    2.1.5 Isomeric SMILES
    CC(C)(C)N1C2=CC(=C(C=C2C=N1)OC3=C(C=C(C=C3)F)F)C(=O)N[C@@H](CCN(C)C)C(=O)N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Pf-06802861

    2. Pf-07265803

    3. Chembl4802251

    4. Who 12072

    5. 1h-indazole-6-carboxamide, N-((1s)-1-(aminocarbonyl)-3-(dimethylamino)propyl)-5-(2,4-difluorophenoxy)-1-(2-methylpropyl)-2. N-((1s)-1-(aminocarbonyl)-3-(dimethylamino)propyl]-5-(2,4-difluorophenoxy)-1-(2-methylpropyl)-1h-indazole-6-carboxamide

    6. 765914-60-1

    7. N-((1s)-1-(aminocarbonyl)-3-(dimethylamino)propyl]-5-(2,4-difluorophenoxy)-1-(2-methylpropyl)-1h-indazole-6-carboxamide

    2.3 Create Date
    2021-09-16
    3 Chemical and Physical Properties
    Molecular Weight 473.5 g/mol
    Molecular Formula C24H29F2N5O3
    XLogP32.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count7
    Rotatable Bond Count9
    Exact Mass473.22384613 g/mol
    Monoisotopic Mass473.22384613 g/mol
    Topological Polar Surface Area103 Ų
    Heavy Atom Count34
    Formal Charge0
    Complexity719
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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