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    Chemistry

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    Also known as: 1038915-73-9, Mk-4827 tosylate, Mk-4827 (tosylate), Mk-4827-tosylate, Niraparib (tosylate), Mk 4827 tosylate
    Molecular Formula
    C26H28N4O4S
    Molecular Weight
    492.6  g/mol
    InChI Key
    LCPFHXWLJMNKNC-PFEQFJNWSA-N
    FDA UNII
    75KE12AY9U
    Niraparib Tosylate
    1 2D Structure

    Niraparib Tosylate

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-methylbenzenesulfonic acid;2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
    2.1.2 InChI
    InChI=1S/C19H20N4O.C7H8O3S/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14;1-6-2-4-7(5-3-6)11(8,9)10/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24);2-5H,1H3,(H,8,9,10)/t14-;/m1./s1
    2.1.3 InChI Key
    LCPFHXWLJMNKNC-PFEQFJNWSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.C1CC(CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
    2.1.5 Isomeric SMILES
    CC1=CC=C(C=C1)S(=O)(=O)O.C1C[C@H](CNC1)C2=CC=C(C=C2)N3C=C4C=CC=C(C4=N3)C(=O)N
    2.2 Other Identifiers
    2.2.1 UNII
    75KE12AY9U
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 1038915-73-9

    2. Mk-4827 Tosylate

    3. Mk-4827 (tosylate)

    4. Mk-4827-tosylate

    5. Niraparib (tosylate)

    6. Mk 4827 Tosylate

    7. Niraparib (mk-4827) Tosylate

    8. (s)-2-(4-(piperidin-3-yl)phenyl)-2h-indazole-7-carboxamide 4-methylbenzenesulfonate

    9. 75ke12ay9u

    10. Mk-4827(niraparib) Tosylate

    11. 2h-indazole-7-carboxamide, 2-(4-(3s)-3-piperidinylphenyl)-, 4-methylbenzenesulfonate (1:1)

    12. Unii-75ke12ay9u

    13. Niraparib Tosylate Monohyrate

    14. Niraparib(mk-4827) Tosylate

    15. Schembl20522624

    16. Dtxsid801026487

    17. Hy-10619b

    18. Mfcd28167748

    19. S7625

    20. Ccg-269634

    21. Niraparib Tosylate [orange Book]

    22. Ac-30383

    23. As-56981

    24. A11848

    25. A909268

    26. Q27266392

    27. (3s)-3-[4-[7-(aminocarbonyl)-2h-indazol-2-yl]phenyl]piperidine Tosylate

    28. (s)-2-(4-(piperidin-3-yl)phenyl)-2h-indazole-7-carboxamide 4-?methylbenzenesulfona?te

    29. 4-methylbenzenesulfonic Acid;2-[4-[(3s)-piperidin-3-yl]phenyl]indazole-7-carboxamide

    30. 2-{4-[(3s)-piperidin-3-yl]phenyl}-2h-indazole-7-carboxamide; 4-methylbenzene-1-sulfonic Acid

    2.4 Create Date
    2014-10-10
    3 Chemical and Physical Properties
    Molecular Weight 492.6 g/mol
    Molecular Formula C26H28N4O4S
    Hydrogen Bond Donor Count3
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass492.18312656 g/mol
    Monoisotopic Mass492.18312656 g/mol
    Topological Polar Surface Area136 Ų
    Heavy Atom Count35
    Formal Charge0
    Complexity655
    Isotope Atom Count0
    Defined Atom Stereocenter Count1
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count2
    4 Drug and Medication Information
    4.1 Drug Information
    1 of 1  
    Drug NameZEJULA
    Active IngredientNIRAPARIB TOSYLATE
    CompanyTESARO INC (Application Number: N208447. Patents: 8071623, 8436185)

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