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

C26H17F2N4+ — CID 91614976

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

3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile (PubChem CID 91614976) has the molecular formula C26H17F2N4+ and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile
• PubChem CID: 91614976
• Molecular Formula: C26H17F2N4+
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.14
• IUPAC Name: 3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2ccc(C[n+]3ccc4nc(-c5cccc(F)c5F)[nH]c4c3)cc2)c1
• InChI: InChI=1S/C26H16F2N4/c27-22-6-2-5-21(25(22)28)26-30-23-11-12-32(16-24(23)31-26)15-17-7-9-19(10-8-17)20-4-1-3-18(13-20)14-29/h1-13,16H,15H2/p+1
• InChIKey: UNDBGHRTAXQUCO-UHFFFAOYSA-O
• XLogP: 5.38
• TPSA: 56.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	5.38
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 3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile?

The IUPAC name of 3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile (CID 91614976) is 3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile.

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

The canonical SMILES for 3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C[n+]3ccc4nc(-c5cccc(F)c5F)[nH]c4c3)cc2)c1.

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

The InChIKey is UNDBGHRTAXQUCO-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H16F2N4/c27-22-6-2-5-21(25(22)28)26-30-23-11-12-32(16-24(23)31-26)15-17-7-9-19(10-8-17)20-4-1-3-18(13-20)14-29/h1-13,16H,15H2/p+1.

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

3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile has a molecular weight of 423.45 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(2,3-difluorophenyl)-3H-imidazo[4,5-c]pyridin-5-ium-5-yl]methyl]phenyl]benzonitrile is sourced from PubChem (CID 91614976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).