[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone

C28H21BrFN3O4S — CID 58259356

About [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone

[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone (PubChem CID 58259356) has the molecular formula C28H21BrFN3O4S and a molecular weight of 594.46 g/mol. Its IUPAC name is [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone
• PubChem CID: 58259356
• Molecular Formula: C28H21BrFN3O4S
• Molecular Weight: 594.46 g/mol
• Exact Mass: 593.04
• IUPAC Name: [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone
• SMILES: COc1ccc(CCc2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)c(F)n2)cc1
• InChI: InChI=1S/C28H21BrFN3O4S/c1-37-21-12-8-18(9-13-21)7-10-20-11-14-23(27(30)32-20)26(34)25-17-33(28-24(25)15-19(29)16-31-28)38(35,36)22-5-3-2-4-6-22/h2-6,8-9,11-17H,7,10H2,1H3
• InChIKey: AUIRUSKWOHUTBO-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 91.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.46
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone?

The IUPAC name of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone (CID 58259356) is [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone.

What is the SMILES notation for [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone?

The canonical SMILES for [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone is COc1ccc(CCc2ccc(C(=O)c3cn(S(=O)(=O)c4ccccc4)c4ncc(Br)cc34)c(F)n2)cc1.

What is the InChIKey of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone?

The InChIKey is AUIRUSKWOHUTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BrFN3O4S/c1-37-21-12-8-18(9-13-21)7-10-20-11-14-23(27(30)32-20)26(34)25-17-33(28-24(25)15-19(29)16-31-28)38(35,36)22-5-3-2-4-6-22/h2-6,8-9,11-17H,7,10H2,1H3.

What are the key properties of [1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone?

[1-(benzenesulfonyl)-5-bromopyrrolo[2,3-b]pyridin-3-yl]-[2-fluoro-6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone has a molecular weight of 594.46 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methoxyphenyl)ethyl]-3-pyridinyl]methanone is sourced from PubChem (CID 58259356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).