1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine

C₁₈H₁₁BrFN₃O₂S — CID 137355801

About 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine

1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine (PubChem CID 137355801) has the molecular formula C₁₈H₁₁BrFN₃O₂S and a molecular weight of 432.27 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine
• PubChem CID: 137355801
• Molecular Formula: C₁₈H₁₁BrFN₃O₂S
• Molecular Weight: 432.27 g/mol
• Exact Mass: 430.97
• IUPAC Name: 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine
• SMILES: O=S(=O)(c1ccccc1)n1c(-c2ccc(F)nc2)cc2cc(Br)cnc21
• InChI: InChI=1S/C18H11BrFN3O2S/c19-14-8-13-9-16(12-6-7-17(20)21-10-12)23(18(13)22-11-14)26(24,25)15-4-2-1-3-5-15/h1-11H
• InChIKey: CFEGJDAJGRKQFP-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 64.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.27
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine?

The IUPAC name of 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine (CID 137355801) is 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine?

The canonical SMILES for 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine is O=S(=O)(c1ccccc1)n1c(-c2ccc(F)nc2)cc2cc(Br)cnc21.

What is the InChIKey of 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine?

The InChIKey is CFEGJDAJGRKQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrFN3O2S/c19-14-8-13-9-16(12-6-7-17(20)21-10-12)23(18(13)22-11-14)26(24,25)15-4-2-1-3-5-15/h1-11H.

What are the key properties of 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine?

1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine has a molecular weight of 432.27 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(benzenesulfonyl)-5-bromo-2-(6-fluoro-3-pyridinyl)pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 137355801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 137355801 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.