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    Chemistry

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    Also known as: 1223404-88-3, 5-[(2r)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine, Mfcd30802505, Loxo101 intermediate, Loxo101 int., Schembl2241164
    Molecular Formula
    C16H15F2N5
    Molecular Weight
    315.32  g/mol
    InChI Key
    PNTNLXBVYHOZQI-CQSZACIVSA-N
    CAS 1223404-88-3
    1 2D Structure

    CAS 1223404-88-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine
    2.1.2 InChI
    InChI=1S/C16H15F2N5/c17-10-3-4-12(18)11(8-10)14-2-1-6-22(14)15-5-7-23-16(21-15)13(19)9-20-23/h3-5,7-9,14H,1-2,6,19H2/t14-/m1/s1
    2.1.3 InChI Key
    PNTNLXBVYHOZQI-CQSZACIVSA-N
    2.1.4 Canonical SMILES
    C1CC(N(C1)C2=NC3=C(C=NN3C=C2)N)C4=C(C=CC(=C4)F)F
    2.1.5 Isomeric SMILES
    C1C[C@@H](N(C1)C2=NC3=C(C=NN3C=C2)N)C4=C(C=CC(=C4)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1223404-88-3

    2. 5-[(2r)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-amine

    3. Mfcd30802505

    4. Loxo101 Intermediate

    5. Loxo101 Int.

    6. Schembl2241164

    7. C16h15f2n5

    8. Amy12426

    9. Ac3259

    10. Bs-45255

    11. Cs-0068879

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 315.32 g/mol
    Molecular Formula C16H15F2N5
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count2
    Exact Mass315.12955182 g/mol
    Monoisotopic Mass315.12955182 g/mol
    Topological Polar Surface Area59.4 Ų
    Heavy Atom Count23
    Formal Charge0
    Complexity425
    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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