N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide

C23H12F4N4O3S2 — CID 53262165

IUPACN-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(-c3cscn3)cc12
InChIInChI=1S/C23H12F4N4O3S2/c24-12-1-2-15(25)19(6-12)36(33,34)31-17-4-3-16(26)20(21(17)27)22(32)14-8-29-23-13(14)5-11(7-28-23)18-9-35-10-30-18/h1-10,31H,(H,28,29)
InChIKeyATXDADLHRFHZSP-UHFFFAOYSA-N
MW532.50 g/mol
LogP5.27
Rot. Bonds6

About N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide

N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (PubChem CID 53262165) has the molecular formula C23H12F4N4O3S2 and a molecular weight of 532.50 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
PubChem CID53262165
Molecular FormulaC23H12F4N4O3S2
Molecular Weight532.50 g/mol
Exact Mass532.03
IUPAC NameN-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
SMILESO=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(-c3cscn3)cc12
InChIInChI=1S/C23H12F4N4O3S2/c24-12-1-2-15(25)19(6-12)36(33,34)31-17-4-3-16(26)20(21(17)27)22(32)14-8-29-23-13(14)5-11(7-28-23)18-9-35-10-30-18/h1-10,31H,(H,28,29)
InChIKeyATXDADLHRFHZSP-UHFFFAOYSA-N
XLogP5.27
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.50
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2,4-difluoro-3-[5-(1,3-oxazol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58368847
N-[2,4-difluoro-3-(5-fluoro-4-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]-2,5-difluorobenzenesulfonamide
CID 58316741
N-[2,4-difluoro-3-(5-iodo-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]thiophene-3-sulfonamide
CID 70810622
N-[2,4-difluoro-3-[5-(2-isocyanopyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368855
N-[3-[5-[2-(cyclopropylamino)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-3-fluorobenzenesulfonamide
CID 58368824
N-[3-[5-[2-(dimethylamino)-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide
CID 53262101
N-[2,4-difluoro-3-[4-(2-methylpropylamino)-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide
CID 58316730
N-[3-[4-(cyclopropylmethylamino)-5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]-2,5-difluorobenzenesulfonamide
CID 58316900
N-[2,4-difluoro-3-[5-[2-(2-methylpropyl)pyrimidin-5-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368860
N-[2,4-difluoro-3-[5-(1H-indazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
CID 58368837
N-[3-(5-chloro-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)-2,4-difluorophenyl]-1H-1,2,4-triazole-5-sulfonamide
CID 66646515
N-[3-[5-(4-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluorophenyl]propane-1-sulfonamide;hydrochloride
CID 71617851

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide (CID 53262165) is N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is O=C(c1c(F)ccc(NS(=O)(=O)c2cc(F)ccc2F)c1F)c1c[nH]c2ncc(-c3cscn3)cc12.
What is the InChIKey of N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is ATXDADLHRFHZSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F4N4O3S2/c24-12-1-2-15(25)19(6-12)36(33,34)31-17-4-3-16(26)20(21(17)27)22(32)14-8-29-23-13(14)5-11(7-28-23)18-9-35-10-30-18/h1-10,31H,(H,28,29).
What are the key properties of N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 532.50 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-(1,3-thiazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 53262165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).