5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

C21H17BrF2N4O — CID 58259215

About 5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine

5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 58259215) has the molecular formula C21H17BrF2N4O and a molecular weight of 459.29 g/mol. Its IUPAC name is 5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 58259215
• Molecular Formula: C21H17BrF2N4O
• Molecular Weight: 459.29 g/mol
• Exact Mass: 458.06
• IUPAC Name: 5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(Br)cc23)c(F)n1
• InChI: InChI=1S/C21H17BrF2N4O/c1-29-21-13(7-16(23)11-27-21)3-5-17-4-2-12(19(24)28-17)6-14-9-25-20-18(14)8-15(22)10-26-20/h2,4,7-11H,3,5-6H2,1H3,(H,25,26)
• InChIKey: NHBWVFNDYUCGNG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.29
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine (CID 58259215) is 5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine.

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

The canonical SMILES for 5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is COc1ncc(F)cc1CCc1ccc(Cc2c[nH]c3ncc(Br)cc23)c(F)n1.

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

The InChIKey is NHBWVFNDYUCGNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrF2N4O/c1-29-21-13(7-16(23)11-27-21)3-5-17-4-2-12(19(24)28-17)6-14-9-25-20-18(14)8-15(22)10-26-20/h2,4,7-11H,3,5-6H2,1H3,(H,25,26).

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

5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 459.29 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-3-[[2-fluoro-6-[2-(5-fluoro-2-methoxy-3-pyridinyl)ethyl]-3-pyridinyl]methyl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 58259215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).