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

C22H13ClF3N4O+ — CID 91432388

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

3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole (PubChem CID 91432388) has the molecular formula C22H13ClF3N4O+ and a molecular weight of 441.82 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole.

Molecular Properties

• Compound Name: 3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
• PubChem CID: 91432388
• Molecular Formula: C22H13ClF3N4O+
• Molecular Weight: 441.82 g/mol
• Exact Mass: 441.07
• IUPAC Name: 3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole
• SMILES: Fc1cc(Cl)ccc1-c1cc(C[n+]2ccc3nc(-c4cccc(F)c4F)[nH]c3c2)on1
• InChI: InChI=1S/C22H12ClF3N4O/c23-12-4-5-14(17(25)8-12)19-9-13(31-29-19)10-30-7-6-18-20(11-30)28-22(27-18)15-2-1-3-16(24)21(15)26/h1-9,11H,10H2/p+1
• InChIKey: XVSJPGQIIKNEMG-UHFFFAOYSA-O
• XLogP: 5.29
• TPSA: 58.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.82
LogP ≤ 5	5.29
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 3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole?

The IUPAC name of 3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole (CID 91432388) is 3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole.

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

The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole is Fc1cc(Cl)ccc1-c1cc(C[n+]2ccc3nc(-c4cccc(F)c4F)[nH]c3c2)on1.

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

The InChIKey is XVSJPGQIIKNEMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H12ClF3N4O/c23-12-4-5-14(17(25)8-12)19-9-13(31-29-19)10-30-7-6-18-20(11-30)28-22(27-18)15-2-1-3-16(24)21(15)26/h1-9,11H,10H2/p+1.

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

3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole has a molecular weight of 441.82 g/mol, XLogP of 5.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-2-fluorophenyl)-5-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 91432388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).