2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine

C22H14BrClF4N4O2 — CID 129304561

About 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine

2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine (PubChem CID 129304561) has the molecular formula C22H14BrClF4N4O2 and a molecular weight of 557.73 g/mol. Its IUPAC name is 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine
• PubChem CID: 129304561
• Molecular Formula: C22H14BrClF4N4O2
• Molecular Weight: 557.73 g/mol
• Exact Mass: 555.99
• IUPAC Name: 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine
• SMILES: COc1cc(OCc2ncc(Cl)cc2C(F)(F)F)ccc1-c1nc(-c2ccc(F)nc2)[nH]c1Br
• InChI: InChI=1S/C22H14BrClF4N4O2/c1-33-17-7-13(34-10-16-15(22(26,27)28)6-12(24)9-29-16)3-4-14(17)19-20(23)32-21(31-19)11-2-5-18(25)30-8-11/h2-9H,10H2,1H3,(H,31,32)
• InChIKey: RKVNFWSCGNKFKN-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.73
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine?

The IUPAC name of 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine (CID 129304561) is 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine.

What is the SMILES notation for 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine?

The canonical SMILES for 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine is COc1cc(OCc2ncc(Cl)cc2C(F)(F)F)ccc1-c1nc(-c2ccc(F)nc2)[nH]c1Br.

What is the InChIKey of 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine?

The InChIKey is RKVNFWSCGNKFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14BrClF4N4O2/c1-33-17-7-13(34-10-16-15(22(26,27)28)6-12(24)9-29-16)3-4-14(17)19-20(23)32-21(31-19)11-2-5-18(25)30-8-11/h2-9H,10H2,1H3,(H,31,32).

What are the key properties of 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine?

2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine has a molecular weight of 557.73 g/mol, XLogP of 6.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-chloro-3-(trifluoromethyl)pyridine is sourced from PubChem (CID 129304561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).