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2D Structure
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

1 2D Structure

2D Structure

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)