N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide

C26H19FN4O5S2 — CID 66647008

About N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide

N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide (PubChem CID 66647008) has the molecular formula C26H19FN4O5S2 and a molecular weight of 550.59 g/mol. Its IUPAC name is N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
• PubChem CID: 66647008
• Molecular Formula: C26H19FN4O5S2
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.08
• IUPAC Name: N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide
• SMILES: CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)c5cccnc5)ccc4F)c3c2)c1
• InChI: InChI=1S/C26H19FN4O5S2/c1-37(33,34)19-5-2-4-16(10-19)17-11-21-23(15-30-26(21)29-13-17)25(32)22-12-18(7-8-24(22)27)31-38(35,36)20-6-3-9-28-14-20/h2-15,31H,1H3,(H,29,30)
• InChIKey: JPUFNEHYTJAOGP-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 138.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?

The IUPAC name of N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide (CID 66647008) is N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide.

What is the SMILES notation for N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?

The canonical SMILES for N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide is CS(=O)(=O)c1cccc(-c2cnc3[nH]cc(C(=O)c4cc(NS(=O)(=O)c5cccnc5)ccc4F)c3c2)c1.

What is the InChIKey of N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?

The InChIKey is JPUFNEHYTJAOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN4O5S2/c1-37(33,34)19-5-2-4-16(10-19)17-11-21-23(15-30-26(21)29-13-17)25(32)22-12-18(7-8-24(22)27)31-38(35,36)20-6-3-9-28-14-20/h2-15,31H,1H3,(H,29,30).

What are the key properties of N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide?

N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide has a molecular weight of 550.59 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-3-[5-(3-methylsulfonylphenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 66647008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).