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    Chemistry

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    Also known as: 1430806-04-4, Pf-05089771 tosylate, Pf 05089771, Ng8e748ows, Pf 05089771 (tosylate), 4-[2-(5-amino-1h-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-n-(1,3-thiazol-4-yl)benzenesulfonamide;4-methylbenzenesulfonic acid
    Molecular Formula
    C25H20Cl2FN5O6S3
    Molecular Weight
    672.6  g/mol
    InChI Key
    NVKBPDYKPNYMDR-UHFFFAOYSA-N
    FDA UNII
    NG8E748OWS
    Unii-NG8E748ows
    1 2D Structure

    Unii-NG8E748ows

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-(1,3-thiazol-4-yl)benzenesulfonamide;4-methylbenzenesulfonic acid
    2.1.2 InChI
    InChI=1S/C18H12Cl2FN5O3S2.C7H8O3S/c19-9-1-2-14(10(3-9)11-6-24-25-18(11)22)29-15-5-13(21)16(4-12(15)20)31(27,28)26-17-7-30-8-23-17;1-6-2-4-7(5-3-6)11(8,9)10/h1-8,26H,(H3,22,24,25);2-5H,1H3,(H,8,9,10)
    2.1.3 InChI Key
    NVKBPDYKPNYMDR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.C1=CC(=C(C=C1Cl)C2=C(NN=C2)N)OC3=CC(=C(C=C3Cl)S(=O)(=O)NC4=CSC=N4)F
    2.2 Other Identifiers
    2.2.1 UNII
    NG8E748OWS
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1430806-04-4

    2. Pf-05089771 Tosylate

    3. Pf 05089771

    4. Ng8e748ows

    5. Pf 05089771 (tosylate)

    6. 4-[2-(5-amino-1h-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-n-(1,3-thiazol-4-yl)benzenesulfonamide;4-methylbenzenesulfonic Acid

    7. 4-(2-(3-amino-1h-pyrazol-4-yl)-4-chlorophenoxy)-5-chloro-2-fluoro-n-(thiazol-4-yl)benzenesulfonamide 4-methylbenzenesulfonate

    8. Unii-ng8e748ows

    9. Pf 05089771 Tosylate

    10. Schembl14880153

    11. Schembl21968007

    12. Ex-a6746

    13. Hy-12883b

    14. Akos027470316

    15. Cs-0021364

    16. Pf-05089771, >=98% (hplc)

    17. 4-[2-(3-amino-1h-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-n-4-thiazolylbenzenesulfonamide Tosylate

    18. 4-[2-(5-amino-1h-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-n-(1,3-thiazol-4-yl)benzenesulfonamide Tosylate

    2.4 Create Date
    2013-06-11
    3 Chemical and Physical Properties
    Molecular Weight 672.6 g/mol
    Molecular Formula C25H20Cl2FN5O6S3
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count12
    Rotatable Bond Count7
    Exact Mass670.9936804 g/mol
    Monoisotopic Mass670.9936804 g/mol
    Topological Polar Surface Area222 Ų
    Heavy Atom Count42
    Formal Charge0
    Complexity927
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2

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