5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole

C23H14F5N4O+ — CID 91516640

About 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole

5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole (PubChem CID 91516640) has the molecular formula C23H14F5N4O+ and a molecular weight of 457.38 g/mol. Its IUPAC name is 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
• PubChem CID: 91516640
• Molecular Formula: C23H14F5N4O+
• Molecular Weight: 457.38 g/mol
• Exact Mass: 457.11
• IUPAC Name: 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole
• SMILES: Fc1cc(C(F)(F)F)ccc1-c1cc(C[n+]2ccc3nc(-c4ccccc4F)[nH]c3c2)on1
• InChI: InChI=1S/C23H13F5N4O/c24-17-4-2-1-3-16(17)22-29-19-7-8-32(12-21(19)30-22)11-14-10-20(31-33-14)15-6-5-13(9-18(15)25)23(26,27)28/h1-10,12H,11H2/p+1
• InChIKey: KQVDBXPGSXFQBQ-UHFFFAOYSA-O
• XLogP: 5.52
• TPSA: 58.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	457.38
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?

The IUPAC name of 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole (CID 91516640) is 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole.

What is the SMILES notation for 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?

The canonical SMILES for 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole is Fc1cc(C(F)(F)F)ccc1-c1cc(C[n+]2ccc3nc(-c4ccccc4F)[nH]c3c2)on1.

What is the InChIKey of 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?

The InChIKey is KQVDBXPGSXFQBQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H13F5N4O/c24-17-4-2-1-3-16(17)22-29-19-7-8-32(12-21(19)30-22)11-14-10-20(31-33-14)15-6-5-13(9-18(15)25)23(26,27)28/h1-10,12H,11H2/p+1.

What are the key properties of 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole?

5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole has a molecular weight of 457.38 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-3-[2-fluoro-4-(trifluoromethyl)phenyl]-1,2-oxazole is sourced from PubChem (CID 91516640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).