2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium

C26H17F5N3O+ — CID 91049488

About 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium

2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium (PubChem CID 91049488) has the molecular formula C26H17F5N3O+ and a molecular weight of 482.43 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium.

Molecular Properties

• Compound Name: 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
• PubChem CID: 91049488
• Molecular Formula: C26H17F5N3O+
• Molecular Weight: 482.43 g/mol
• Exact Mass: 482.13
• IUPAC Name: 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium
• SMILES: Fc1cccc(-c2nc3cc[n+](Cc4ccc(-c5cccc(OC(F)(F)F)c5)cc4)cc3[nH]2)c1F
• InChI: InChI=1S/C26H16F5N3O/c27-21-6-2-5-20(24(21)28)25-32-22-11-12-34(15-23(22)33-25)14-16-7-9-17(10-8-16)18-3-1-4-19(13-18)35-26(29,30)31/h1-13,15H,14H2/p+1
• InChIKey: PXCANDGYPULNMG-UHFFFAOYSA-O
• XLogP: 6.41
• TPSA: 41.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.43
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?

The IUPAC name of 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium (CID 91049488) is 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium.

What is the SMILES notation for 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?

The canonical SMILES for 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium is Fc1cccc(-c2nc3cc[n+](Cc4ccc(-c5cccc(OC(F)(F)F)c5)cc4)cc3[nH]2)c1F.

What is the InChIKey of 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?

The InChIKey is PXCANDGYPULNMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H16F5N3O/c27-21-6-2-5-20(24(21)28)25-32-22-11-12-34(15-23(22)33-25)14-16-7-9-17(10-8-16)18-3-1-4-19(13-18)35-26(29,30)31/h1-13,15H,14H2/p+1.

What are the key properties of 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium?

2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium has a molecular weight of 482.43 g/mol, XLogP of 6.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-difluorophenyl)-5-[[4-[3-(trifluoromethoxy)phenyl]phenyl]methyl]-3H-imidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 91049488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).