4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile

C40H37ClF3N10O+ — CID 123151650

About 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile

4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile (PubChem CID 123151650) has the molecular formula C40H37ClF3N10O+ and a molecular weight of 766.25 g/mol. Its IUPAC name is 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile.

Molecular Properties

• Compound Name: 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile
• PubChem CID: 123151650
• Molecular Formula: C40H37ClF3N10O+
• Molecular Weight: 766.25 g/mol
• Exact Mass: 765.28
• IUPAC Name: 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile
• SMILES: N#CC1CCC(CNc2ccc3n(n2)c(-c2cccc(Cl)c2)c[n+]3-c2ccc(-c3cnc4ccc(NC5CCC(C#N)CC5)nn34)cc2OC(F)(F)F)CC1
• InChI: InChI=1S/C40H37ClF3N10O/c41-30-3-1-2-28(18-30)34-24-52(39-17-15-36(50-54(34)39)47-22-27-6-4-25(20-45)5-7-27)32-13-10-29(19-35(32)55-40(42,43)44)33-23-48-38-16-14-37(51-53(33)38)49-31-11-8-26(21-46)9-12-31/h1-3,10,13-19,23-27,31H,4-9,11-12,22H2,(H,47,50)(H,49,51)/q+1
• InChIKey: NTCJGPMYRJXGPV-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 132.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.25
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile?

The IUPAC name of 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile (CID 123151650) is 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile.

What is the SMILES notation for 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile?

The canonical SMILES for 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile is N#CC1CCC(CNc2ccc3n(n2)c(-c2cccc(Cl)c2)c[n+]3-c2ccc(-c3cnc4ccc(NC5CCC(C#N)CC5)nn34)cc2OC(F)(F)F)CC1.

What is the InChIKey of 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile?

The InChIKey is NTCJGPMYRJXGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClF3N10O/c41-30-3-1-2-28(18-30)34-24-52(39-17-15-36(50-54(34)39)47-22-27-6-4-25(20-45)5-7-27)32-13-10-29(19-35(32)55-40(42,43)44)33-23-48-38-16-14-37(51-53(33)38)49-31-11-8-26(21-46)9-12-31/h1-3,10,13-19,23-27,31H,4-9,11-12,22H2,(H,47,50)(H,49,51)/q+1.

What are the key properties of 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile?

4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile has a molecular weight of 766.25 g/mol, XLogP of 8.78, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-(3-chlorophenyl)-1-[4-[6-[(4-cyanocyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-6-yl]amino]methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 123151650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).