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    BUILDING BLOCK

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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

    BUILDING BLOCK

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