3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile

C38H36F3N8O4+ — CID 123420706

About 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile

3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile (PubChem CID 123420706) has the molecular formula C38H36F3N8O4+ and a molecular weight of 725.75 g/mol. Its IUPAC name is 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile
• PubChem CID: 123420706
• Molecular Formula: C38H36F3N8O4+
• Molecular Weight: 725.75 g/mol
• Exact Mass: 725.28
• IUPAC Name: 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile
• SMILES: N#Cc1cc(-c2cnc3ccc(NC4CCC(O)CC4)nn23)cc(-[n+]2cc(-c3cccc(OC(F)(F)F)c3)n3nc(OCC4CCOCC4)ccc32)c1
• InChI: InChI=1S/C38H36F3N8O4/c39-38(40,41)53-31-3-1-2-26(19-31)33-22-47(37-11-10-36(46-49(33)37)52-23-24-12-14-51-15-13-24)29-17-25(20-42)16-27(18-29)32-21-43-35-9-8-34(45-48(32)35)44-28-4-6-30(50)7-5-28/h1-3,8-11,16-19,21-22,24,28,30,50H,4-7,12-15,23H2,(H,44,45)/q+1
• InChIKey: QEDYKJFMGIBUEJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 135.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.75
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile?

The IUPAC name of 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile (CID 123420706) is 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile.

What is the SMILES notation for 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile?

The canonical SMILES for 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile is N#Cc1cc(-c2cnc3ccc(NC4CCC(O)CC4)nn23)cc(-[n+]2cc(-c3cccc(OC(F)(F)F)c3)n3nc(OCC4CCOCC4)ccc32)c1.

What is the InChIKey of 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile?

The InChIKey is QEDYKJFMGIBUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F3N8O4/c39-38(40,41)53-31-3-1-2-26(19-31)33-22-47(37-11-10-36(46-49(33)37)52-23-24-12-14-51-15-13-24)29-17-25(20-42)16-27(18-29)32-21-43-35-9-8-34(45-48(32)35)44-28-4-6-30(50)7-5-28/h1-3,8-11,16-19,21-22,24,28,30,50H,4-7,12-15,23H2,(H,44,45)/q+1.

What are the key properties of 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile?

3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile has a molecular weight of 725.75 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[(4-hydroxycyclohexyl)amino]imidazo[1,2-b]pyridazin-3-yl]-5-[6-(oxan-4-ylmethoxy)-3-[3-(trifluoromethoxy)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]benzonitrile is sourced from PubChem (CID 123420706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).