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    Also known as: Brepocitinib tosylate [usan], C960dpp15o, Pf-06700841-15, Brepocitinib tosylate (usan), Methanone, ((1s)-2,2-difluorocyclopropyl)(3-(2-((1-methyl-1h-pyrazol-4-yl)amino)-4-pyrimidinyl)-3,8-diazabicyclo(3.2.1)oct-8-yl)-, 4-methylbenzenesulfonate (1:1), 2140301-96-6
    Molecular Formula
    C25H29F2N7O4S
    Molecular Weight
    561.6  g/mol
    InChI Key
    FAKGOYNHHHOTEN-VDTKTRGNSA-N
    FDA UNII
    C960DPP15O
    Brepocitinib tosylate
    1 2D Structure

    Brepocitinib tosylate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    [(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C18H21F2N7O.C7H8O3S/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20;1-6-2-4-7(5-3-6)11(8,9)10/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24);2-5H,1H3,(H,8,9,10)/t12-,13+,14-;/m0./s1
    2.1.3 InChI Key
    FAKGOYNHHHOTEN-VDTKTRGNSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=C(C=N1)NC2=NC=CC(=N2)N3CC4CCC(C3)N4C(=O)C5CC5(F)F
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.CN1C=C(C=N1)NC2=NC=CC(=N2)N3C[C@H]4CC[C@@H](C3)N4C(=O)[C@@H]5CC5(F)F
    2.2 Other Identifiers
    2.2.1 UNII
    C960DPP15O
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. Brepocitinib Tosylate [usan]

    2. C960dpp15o

    3. Pf-06700841-15

    4. Brepocitinib Tosylate (usan)

    5. Methanone, ((1s)-2,2-difluorocyclopropyl)(3-(2-((1-methyl-1h-pyrazol-4-yl)amino)-4-pyrimidinyl)-3,8-diazabicyclo(3.2.1)oct-8-yl)-, 4-methylbenzenesulfonate (1:1)

    6. 2140301-96-6

    7. Unii-c960dpp15o

    8. Chembl4298160

    9. Brepocitinib Tosylate [who-dd]

    10. D11538

    11. Pf-06700841 Tosylate Salt, >=98% (hplc)

    12. ((1s)-2,2-difluorocyclopropyl)(3-(2-((1-methyl-1h-pyrazol-4-yl)amino)pyrimidin-4-yl)-3,8-diazabicyclo(3.2.1)octan-8-yl)methanone, 4-methylbenzenesulfonate (1:1)

    2.4 Create Date
    2017-03-03
    3 Chemical and Physical Properties
    Molecular Weight 561.6 g/mol
    Molecular Formula C25H29F2N7O4S
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count11
    Rotatable Bond Count5
    Exact Mass561.19697993 g/mol
    Monoisotopic Mass561.19697993 g/mol
    Topological Polar Surface Area142 Ų
    Heavy Atom Count39
    Formal Charge0
    Complexity815
    Isotope Atom Count0
    Defined Atom Stereocenter Count3
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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