5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium

C26H17F7N5+ — CID 91803190

About 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium

5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium (PubChem CID 91803190) has the molecular formula C26H17F7N5+ and a molecular weight of 532.44 g/mol. Its IUPAC name is 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium.

Molecular Properties

• Compound Name: 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium
• PubChem CID: 91803190
• Molecular Formula: C26H17F7N5+
• Molecular Weight: 532.44 g/mol
• Exact Mass: 532.14
• IUPAC Name: 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium
• SMILES: C[N+]1(Cc2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nn2)C=CC2=NC(c3ccccc3F)=NC2=C1
• InChI: InChI=1S/C26H17F7N5/c1-38(11-10-22-23(14-38)35-24(34-22)18-4-2-3-5-20(18)27)13-16-7-9-21(37-36-16)17-8-6-15(25(28,29)30)12-19(17)26(31,32)33/h2-12,14H,13H2,1H3/q+1
• InChIKey: DUCNDPKJWXMTQD-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 50.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium?

The IUPAC name of 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium (CID 91803190) is 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium.

What is the SMILES notation for 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium?

The canonical SMILES for 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium is C[N+]1(Cc2ccc(-c3ccc(C(F)(F)F)cc3C(F)(F)F)nn2)C=CC2=NC(c3ccccc3F)=NC2=C1.

What is the InChIKey of 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium?

The InChIKey is DUCNDPKJWXMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F7N5/c1-38(11-10-22-23(14-38)35-24(34-22)18-4-2-3-5-20(18)27)13-16-7-9-21(37-36-16)17-8-6-15(25(28,29)30)12-19(17)26(31,32)33/h2-12,14H,13H2,1H3/q+1.

What are the key properties of 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium?

5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium has a molecular weight of 532.44 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[6-[2,4-bis(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-2-(2-fluorophenyl)-5-methylimidazo[4,5-c]pyridin-5-ium is sourced from PubChem (CID 91803190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).