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

C27H19F3N6O3S2 — CID 123616042

IUPACN-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCc1cn(C2N=C(c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)CS2)cn1
InChIInChI=1S/C27H19F3N6O3S2/c1-14-11-36(13-33-14)27-34-22(12-40-27)15-7-18-19(10-32-26(18)31-9-15)25(37)23-20(29)5-6-21(24(23)30)35-41(38,39)17-4-2-3-16(28)8-17/h2-11,13,27,35H,12H2,1H3,(H,31,32)
InChIKeyXRJWTZGVXLCFAP-UHFFFAOYSA-N
MW596.62 g/mol
LogP5.21
Rot. Bonds7

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

N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 123616042) has the molecular formula C27H19F3N6O3S2 and a molecular weight of 596.62 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
PubChem CID123616042
Molecular FormulaC27H19F3N6O3S2
Molecular Weight596.62 g/mol
Exact Mass596.09
IUPAC NameN-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
SMILESCc1cn(C2N=C(c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)CS2)cn1
InChIInChI=1S/C27H19F3N6O3S2/c1-14-11-36(13-33-14)27-34-22(12-40-27)15-7-18-19(10-32-26(18)31-9-15)25(37)23-20(29)5-6-21(24(23)30)35-41(38,39)17-4-2-3-16(28)8-17/h2-11,13,27,35H,12H2,1H3,(H,31,32)
InChIKeyXRJWTZGVXLCFAP-UHFFFAOYSA-N
XLogP5.21
TPSA122.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.62
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Plx4032
CID 53438230
2,6-difluoro-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-(propylsulfonamido)benzamide
CID 44223627
N-[2-fluoro-3-[5-(2-methoxypyrimidin-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-1-phenylmethanesulfonamide
CID 146302404
2-(2,4-difluorophenyl)-N-[2-[4-(ethylsulfonylamino)phenyl]ethyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 24783299
2,6-difluoro-3-(propylsulfonamido)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 44199408
N-(3-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-2,6-difluoro-3-(propylsulfonamido)benzamide
CID 44223282
2-fluoro-3-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 44223283
2,6-difluoro-N-[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(propylsulfonylamino)benzamide
CID 44223675
2-fluoro-5-(propylsulfonylamino)-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 44223914
2,6-difluoro-N-(2-phenyl-3H-imidazo[4,5-b]pyridin-6-yl)-3-(propylsulfonamido)benzamide
CID 44230849
2,6-difluoro-N-[2-(4-fluorophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]-3-(propylsulfonylamino)benzamide
CID 44230990
2,6-difluoro-N-[2-(2-fluorophenyl)-1H-imidazo[4,5-b]pyridin-6-yl]-3-(propylsulfonylamino)benzamide
CID 44231246

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The IUPAC name of N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 123616042) is N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is Cc1cn(C2N=C(c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)CS2)cn1.
What is the InChIKey of N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
The InChIKey is XRJWTZGVXLCFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N6O3S2/c1-14-11-36(13-33-14)27-34-22(12-40-27)15-7-18-19(10-32-26(18)31-9-15)25(37)23-20(29)5-6-21(24(23)30)35-41(38,39)17-4-2-3-16(28)8-17/h2-11,13,27,35H,12H2,1H3,(H,31,32).
What are the key properties of N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?
N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 596.62 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,4-difluoro-3-[5-[2-(4-methylimidazol-1-yl)-2,5-dihydro-1,3-thiazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 123616042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).