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

C22H15BrF4N4O2 — CID 129304559

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

2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-6-(trifluoromethyl)pyridine (PubChem CID 129304559) has the molecular formula C22H15BrF4N4O2 and a molecular weight of 523.28 g/mol. Its IUPAC name is 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-6-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-6-(trifluoromethyl)pyridine
• PubChem CID: 129304559
• Molecular Formula: C22H15BrF4N4O2
• Molecular Weight: 523.28 g/mol
• Exact Mass: 522.03
• IUPAC Name: 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-6-(trifluoromethyl)pyridine
• SMILES: COc1cc(OCc2cccc(C(F)(F)F)n2)ccc1-c1nc(-c2ccc(F)nc2)[nH]c1Br
• InChI: InChI=1S/C22H15BrF4N4O2/c1-32-16-9-14(33-11-13-3-2-4-17(29-13)22(25,26)27)6-7-15(16)19-20(23)31-21(30-19)12-5-8-18(24)28-10-12/h2-10H,11H2,1H3,(H,30,31)
• InChIKey: YDFNJOMCBFFUBS-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 72.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.28
LogP ≤ 5	6.04
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]-6-(trifluoromethyl)pyridine?

The IUPAC name of 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-6-(trifluoromethyl)pyridine (CID 129304559) is 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-6-(trifluoromethyl)pyridine.

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

The canonical SMILES for 2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-6-(trifluoromethyl)pyridine is COc1cc(OCc2cccc(C(F)(F)F)n2)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]-6-(trifluoromethyl)pyridine?

The InChIKey is YDFNJOMCBFFUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrF4N4O2/c1-32-16-9-14(33-11-13-3-2-4-17(29-13)22(25,26)27)6-7-15(16)19-20(23)31-21(30-19)12-5-8-18(24)28-10-12/h2-10H,11H2,1H3,(H,30,31).

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

2-[[4-[5-bromo-2-(6-fluoro-3-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-6-(trifluoromethyl)pyridine has a molecular weight of 523.28 g/mol, XLogP of 6.04, 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]-6-(trifluoromethyl)pyridine is sourced from PubChem (CID 129304559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).