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

C23H16Br2F2N4 — CID 159897895

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

2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine (PubChem CID 159897895) has the molecular formula C23H16Br2F2N4 and a molecular weight of 546.21 g/mol. Its IUPAC name is 2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine.

Molecular Properties

• Compound Name: 2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine
• PubChem CID: 159897895
• Molecular Formula: C23H16Br2F2N4
• Molecular Weight: 546.21 g/mol
• Exact Mass: 543.97
• IUPAC Name: 2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine
• SMILES: CC(C)(c1cccc(-c2ccc(F)nc2Br)n1)c1cccc(-c2ccc(F)nc2Br)n1
• InChI: InChI=1S/C23H16Br2F2N4/c1-23(2,17-7-3-5-15(28-17)13-9-11-19(26)30-21(13)24)18-8-4-6-16(29-18)14-10-12-20(27)31-22(14)25/h3-12H,1-2H3
• InChIKey: NVFDOTLFBXAGKV-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.21
LogP ≤ 5	6.73
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 2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine?

The IUPAC name of 2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine (CID 159897895) is 2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine.

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

The canonical SMILES for 2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine is CC(C)(c1cccc(-c2ccc(F)nc2Br)n1)c1cccc(-c2ccc(F)nc2Br)n1.

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

The InChIKey is NVFDOTLFBXAGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Br2F2N4/c1-23(2,17-7-3-5-15(28-17)13-9-11-19(26)30-21(13)24)18-8-4-6-16(29-18)14-10-12-20(27)31-22(14)25/h3-12H,1-2H3.

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

2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine has a molecular weight of 546.21 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-3-[6-[2-[6-(2-bromo-6-fluoro-3-pyridinyl)-2-pyridinyl]propan-2-yl]-2-pyridinyl]-6-fluoropyridine is sourced from PubChem (CID 159897895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).