4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol

C40H41F6N8O2+ — CID 123746163

IUPAC4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol
SMILESCOC1CCC(Nc2ccc3n(n2)c(-c2cccc(C(F)(F)F)c2)c[n+]3-c2cc(-c3cnc4ccc(NC5CCC(C)(O)CC5)nn34)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C40H41F6N8O2/c1-38(55)16-14-29(15-17-38)49-34-10-12-36-47-22-32(53(36)50-34)25-19-27(40(44,45)46)21-30(20-25)52-23-33(24-4-3-5-26(18-24)39(41,42)43)54-37(52)13-11-35(51-54)48-28-6-8-31(56-2)9-7-28/h3-5,10-13,18-23,28-29,31,55H,6-9,14-17H2,1-2H3,(H,48,51)(H,49,50)/q+1
InChIKeyOMPYTWIPCUVDDD-UHFFFAOYSA-N
MW779.81 g/mol
LogP8.50
Rot. Bonds8

About 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol

4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol (PubChem CID 123746163) has the molecular formula C40H41F6N8O2+ and a molecular weight of 779.81 g/mol. Its IUPAC name is 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol
PubChem CID123746163
Molecular FormulaC40H41F6N8O2+
Molecular Weight779.81 g/mol
Exact Mass779.33
IUPAC Name4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol
SMILESCOC1CCC(Nc2ccc3n(n2)c(-c2cccc(C(F)(F)F)c2)c[n+]3-c2cc(-c3cnc4ccc(NC5CCC(C)(O)CC5)nn34)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C40H41F6N8O2/c1-38(55)16-14-29(15-17-38)49-34-10-12-36-47-22-32(53(36)50-34)25-19-27(40(44,45)46)21-30(20-25)52-23-33(24-4-3-5-26(18-24)39(41,42)43)54-37(52)13-11-35(51-54)48-28-6-8-31(56-2)9-7-28/h3-5,10-13,18-23,28-29,31,55H,6-9,14-17H2,1-2H3,(H,48,51)(H,49,50)/q+1
InChIKeyOMPYTWIPCUVDDD-UHFFFAOYSA-N
XLogP8.50
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.81
LogP ≤ 58.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Methyl-4-[[3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexan-1-ol
CID 66598034
4-((3-(3-Trifluoromethylphenyl)imidazo[1,2-b]pyridazin-6-yl)amino)cyclohexanol
CID 66598158
N-(4-methoxycyclohexyl)-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-amine
CID 66615218
N-(4-methoxycyclohexyl)-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 71227346
1-Methyl-4-[[3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 71235282
US9266891, III-45
CID 76070842
5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 168218325
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-(oxan-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 168218331
5-[1-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-N-[4-(difluoromethoxy)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 168218336
4-[[5-[1-(2,2-Difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexan-1-ol
CID 168218362
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[4-(2-methoxyethoxy)cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 168218404
[4-[[5-[3-(2,2-Difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]cyclohexyl]methanol
CID 168218455

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol?
The IUPAC name of 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol (CID 123746163) is 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol.
What is the SMILES notation for 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol?
The canonical SMILES for 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol is COC1CCC(Nc2ccc3n(n2)c(-c2cccc(C(F)(F)F)c2)c[n+]3-c2cc(-c3cnc4ccc(NC5CCC(C)(O)CC5)nn34)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol?
The InChIKey is OMPYTWIPCUVDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41F6N8O2/c1-38(55)16-14-29(15-17-38)49-34-10-12-36-47-22-32(53(36)50-34)25-19-27(40(44,45)46)21-30(20-25)52-23-33(24-4-3-5-26(18-24)39(41,42)43)54-37(52)13-11-35(51-54)48-28-6-8-31(56-2)9-7-28/h3-5,10-13,18-23,28-29,31,55H,6-9,14-17H2,1-2H3,(H,48,51)(H,49,50)/q+1.
What are the key properties of 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol?
4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol has a molecular weight of 779.81 g/mol, XLogP of 8.50, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[3-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-1-ium-1-yl]-5-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]-1-methylcyclohexan-1-ol is sourced from PubChem (CID 123746163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).