CAS 918504-27-5

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Also known as: 918504-27-5, B-raf in 11, Zinc72115182, 1-propanesulfonamide, n-[3-[(5-bromo-1h-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-, N-[3-(5-bromo-1h-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide, Mfcd18207768

Molecular Formula

C₁₇H₁₄BrF₂N₃O₃S

Molecular Weight

458.3 g/mol

InChI Key

TVFGCDQPUZGXMQ-UHFFFAOYSA-N

1 2D Structure

CAS 918504-27-5

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-[3-(5-bromo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

2.1.2 InChI

InChI=1S/C17H14BrF2N3O3S/c1-2-5-27(25,26)23-13-4-3-12(19)14(15(13)20)16(24)11-8-22-17-10(11)6-9(18)7-21-17/h3-4,6-8,23H,2,5H2,1H3,(H,21,22)

2.1.3 InChI Key

TVFGCDQPUZGXMQ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)C(=O)C2=CNC3=C2C=C(C=N3)Br)F

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 918504-27-5

2. B-raf In 11

3. Zinc72115182

4. 1-propanesulfonamide, N-[3-[(5-bromo-1h-pyrrolo[2,3-b]pyridin-3-yl)carbonyl]-2,4-difluorophenyl]-

5. N-[3-(5-bromo-1h-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]propane-1-sulfonamide

6. Mfcd18207768

7. 1-propanesulfonamide, N-(3-((5-bromo-1h-pyrrolo(2,3-b)pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-

8. N-(3-{5-bromo-1h-pyrrolo[2,3-b]pyridine-3-carbonyl}-2,4-difluorophenyl)propane-1-sulfonamide

9. Ec 806-749-7

10. Schembl294160

11. Dtxsid30475207

12. Tvfgcdqpuzgxmq-uhfffaoysa-n

13. Bcp12307

14. Cs-m1934

15. Akos015994771

16. Le-0047

17. Ac-26960

18. Da-40549

19. Hy-77113

20. Sy103178

21. Ns00005852

22. F18814

23. A860213

24. N-[3-(5-bromo-7-azaindole-3-carbonyl)-2,4-difluorophenyl]-1-propanesulfonamide

25. 1-propanesulfonamide,n-(3-((5-bromo-1h-pyrrolo[2,3-b]pyridin-3-yl)carbonyl)-2,4-difluorophenyl)-

26. N-(3-(5-bromo-1h-pyrrolo[2 Pound Not3-b]pyridine-3-carbonyl)-2 Pound Not4-difluorophenyl)propane-1-sulfonamide

27. Propane-1-sulfonic Acid [3-(5-bromo-1h-pyrrolo[2,3-b]pyridin-3-carbonyl)-2,4-difluoro-phenyl]-amide

28. Propane-1-sulfonic Acid [3-(5-bromo-1h-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]-amide

29. Propane-1-sulfonic Acid [3-(5-bromo-1h-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]amide

30. Propane-1-sulfonic Acid [3-(5-bromo-1h-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]amide

31. Propane-1-sulfonic Acid[3-(5-bromo-1h-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluoro-phenyl]-amide

2.3 Create Date

2007-01-10

3 Chemical and Physical Properties

Molecular Formula	C₁₇H₁₄BrF₂N₃O₃S
Molecular Weight	458.3 g/mol
XLogP3	3.4
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	100
Heavy Atom Count	27
Formal Charge	0
Complexity	648
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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