[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone

C27H19BrF2N4O4S — CID 58259024

About [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone

[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone (PubChem CID 58259024) has the molecular formula C27H19BrF2N4O4S and a molecular weight of 613.44 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone
• PubChem CID: 58259024
• Molecular Formula: C27H19BrF2N4O4S
• Molecular Weight: 613.44 g/mol
• Exact Mass: 612.03
• IUPAC Name: [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone
• SMILES: COc1ncc(F)cc1CCc1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c(F)n1
• InChI: InChI=1S/C27H19BrF2N4O4S/c1-38-27-16(11-18(29)14-32-27)7-8-19-9-10-21(25(30)33-19)24(35)23-15-34(26-22(23)12-17(28)13-31-26)39(36,37)20-5-3-2-4-6-20/h2-6,9-15H,7-8H2,1H3
• InChIKey: AALVXBFSDYXJCA-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 104.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.44
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone?

The IUPAC name of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone (CID 58259024) is [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone.

What is the SMILES notation for [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone?

The canonical SMILES for [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone is COc1ncc(F)cc1CCc1ccc(C(=O)c2cn(S(=O)(=O)c3ccccc3)c3ncc(Br)cc23)c(F)n1.

What is the InChIKey of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone?

The InChIKey is AALVXBFSDYXJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrF2N4O4S/c1-38-27-16(11-18(29)14-32-27)7-8-19-9-10-21(25(30)33-19)24(35)23-15-34(26-22(23)12-17(28)13-31-26)39(36,37)20-5-3-2-4-6-20/h2-6,9-15H,7-8H2,1H3.

What are the key properties of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone?

[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone has a molecular weight of 613.44 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58259024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).