3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine

C23H16BrF3N4 — CID 159897894

About 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine

3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine (PubChem CID 159897894) has the molecular formula C23H16BrF3N4 and a molecular weight of 485.31 g/mol. Its IUPAC name is 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine.

Molecular Properties

• Compound Name: 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine
• PubChem CID: 159897894
• Molecular Formula: C23H16BrF3N4
• Molecular Weight: 485.31 g/mol
• Exact Mass: 484.05
• IUPAC Name: 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine
• SMILES: CC(C)(c1cccc(-c2ccc(F)nc2F)n1)c1cccc(-c2ccc(Br)nc2F)n1
• InChI: InChI=1S/C23H16BrF3N4/c1-23(2,17-7-3-5-15(28-17)13-9-11-19(24)30-21(13)26)18-8-4-6-16(29-18)14-10-12-20(25)31-22(14)27/h3-12H,1-2H3
• InChIKey: GAOOYVDHWDCBTI-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.31
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	0
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 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine?

The IUPAC name of 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine (CID 159897894) is 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine.

What is the SMILES notation for 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine?

The canonical SMILES for 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine is CC(C)(c1cccc(-c2ccc(F)nc2F)n1)c1cccc(-c2ccc(Br)nc2F)n1.

What is the InChIKey of 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine?

The InChIKey is GAOOYVDHWDCBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrF3N4/c1-23(2,17-7-3-5-15(28-17)13-9-11-19(24)30-21(13)26)18-8-4-6-16(29-18)14-10-12-20(25)31-22(14)27/h3-12H,1-2H3.

What are the key properties of 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine?

3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine has a molecular weight of 485.31 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[2-[6-(6-bromo-2-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-2,6-difluoropyridine is sourced from PubChem (CID 159897894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).