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

C29H19F3N4O3S — CID 58368798

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

N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368798) has the molecular formula C29H19F3N4O3S and a molecular weight of 560.56 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
• PubChem CID: 58368798
• Molecular Formula: C29H19F3N4O3S
• Molecular Weight: 560.56 g/mol
• Exact Mass: 560.11
• IUPAC Name: N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
• SMILES: CC1=NCc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)cc21
• InChI: InChI=1S/C29H19F3N4O3S/c1-15-21-9-16(5-6-17(21)12-33-15)18-10-22-23(14-35-29(22)34-13-18)28(37)26-24(31)7-8-25(27(26)32)36-40(38,39)20-4-2-3-19(30)11-20/h2-11,13-14,36H,12H2,1H3,(H,34,35)
• InChIKey: ORJRBGPDITWLNW-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 104.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.56
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?

The IUPAC name of N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58368798) is N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

What is the SMILES notation for N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is CC1=NCc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)cc21.

What is the InChIKey of N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?

The InChIKey is ORJRBGPDITWLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19F3N4O3S/c1-15-21-9-16(5-6-17(21)12-33-15)18-10-22-23(14-35-29(22)34-13-18)28(37)26-24(31)7-8-25(27(26)32)36-40(38,39)20-4-2-3-19(30)11-20/h2-11,13-14,36H,12H2,1H3,(H,34,35).

What are the key properties of N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?

N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 560.56 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(3-methyl-1H-isoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).