2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium

C28H17F5N7+ — CID 91192031

About 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium

2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium (PubChem CID 91192031) has the molecular formula C28H17F5N7+ and a molecular weight of 546.48 g/mol. Its IUPAC name is 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium.

Molecular Properties

• Compound Name: 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
• PubChem CID: 91192031
• Molecular Formula: C28H17F5N7+
• Molecular Weight: 546.48 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium
• SMILES: Fc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccc(-c6cccnc6)cc5C(F)(F)F)nn4)cc3[nH]2)c1F
• InChI: InChI=1S/C28H16F5N7/c29-22-5-1-4-20(26(22)30)27-36-24-13-35-40(15-25(24)37-27)14-18-7-9-23(39-38-18)19-8-6-16(11-21(19)28(31,32)33)17-3-2-10-34-12-17/h1-13,15H,14H2/p+1
• InChIKey: GRSAVRLOSFKQGN-UHFFFAOYSA-O
• XLogP: 5.78
• TPSA: 84.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.48
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?

The IUPAC name of 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium (CID 91192031) is 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium.

What is the SMILES notation for 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?

The canonical SMILES for 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium is Fc1cccc(-c2nc3cn[n+](Cc4ccc(-c5ccc(-c6cccnc6)cc5C(F)(F)F)nn4)cc3[nH]2)c1F.

What is the InChIKey of 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?

The InChIKey is GRSAVRLOSFKQGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H16F5N7/c29-22-5-1-4-20(26(22)30)27-36-24-13-35-40(15-25(24)37-27)14-18-7-9-23(39-38-18)19-8-6-16(11-21(19)28(31,32)33)17-3-2-10-34-12-17/h1-13,15H,14H2/p+1.

What are the key properties of 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium?

2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium has a molecular weight of 546.48 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-difluorophenyl)-5-[[6-[4-pyridin-3-yl-2-(trifluoromethyl)phenyl]pyridazin-3-yl]methyl]-3H-imidazo[4,5-d]pyridazin-5-ium is sourced from PubChem (CID 91192031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).