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

C28H17F3N4O4S — CID 58368787

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

N-[2,4-difluoro-3-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (PubChem CID 58368787) has the molecular formula C28H17F3N4O4S and a molecular weight of 562.53 g/mol. Its IUPAC name is N-[2,4-difluoro-3-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2,4-difluoro-3-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
• PubChem CID: 58368787
• Molecular Formula: C28H17F3N4O4S
• Molecular Weight: 562.53 g/mol
• Exact Mass: 562.09
• IUPAC Name: N-[2,4-difluoro-3-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide
• SMILES: O=C1NCc2ccc(-c3cnc4[nH]cc(C(=O)c5c(F)ccc(NS(=O)(=O)c6cccc(F)c6)c5F)c4c3)cc21
• InChI: InChI=1S/C28H17F3N4O4S/c29-17-2-1-3-18(10-17)40(38,39)35-23-7-6-22(30)24(25(23)31)26(36)21-13-33-27-20(21)9-16(12-32-27)14-4-5-15-11-34-28(37)19(15)8-14/h1-10,12-13,35H,11H2,(H,32,33)(H,34,37)
• InChIKey: CNHSRWNSJZZMKB-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 121.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.53
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2,4-difluoro-3-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide (CID 58368787) is N-[2,4-difluoro-3-[5-(3-oxo-1,2-dihydroisoindol-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-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?

The canonical SMILES for N-[2,4-difluoro-3-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is O=C1NCc2ccc(-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-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide?

The InChIKey is CNHSRWNSJZZMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17F3N4O4S/c29-17-2-1-3-18(10-17)40(38,39)35-23-7-6-22(30)24(25(23)31)26(36)21-13-33-27-20(21)9-16(12-32-27)14-4-5-15-11-34-28(37)19(15)8-14/h1-10,12-13,35H,11H2,(H,32,33)(H,34,37).

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

N-[2,4-difluoro-3-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide has a molecular weight of 562.53 g/mol, XLogP of 4.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,4-difluoro-3-[5-(3-oxo-1,2-dihydroisoindol-5-yl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 58368787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).