4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile

C40H37ClF3N10+ — CID 123652350

IUPAC4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile
SMILESN#CCC1CCC(Nc2ccc3n(n2)c(-c2cccc(Cl)c2)c[n+]3-c2ccc(-c3cnc4ccc(NC5CCC(C#N)CC5)nn34)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H37ClF3N10/c41-29-3-1-2-27(20-29)35-24-52(39-17-15-37(51-54(35)39)49-30-9-4-25(5-10-30)18-19-45)33-13-8-28(21-32(33)40(42,43)44)34-23-47-38-16-14-36(50-53(34)38)48-31-11-6-26(22-46)7-12-31/h1-3,8,13-17,20-21,23-26,30-31H,4-7,9-12,18H2,(H,48,50)(H,49,51)/q+1
InChIKeyKMIIFSZMJFBWOS-UHFFFAOYSA-N
MW750.25 g/mol
LogP9.04
Rot. Bonds8

About 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile

4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 123652350) has the molecular formula C40H37ClF3N10+ and a molecular weight of 750.25 g/mol. Its IUPAC name is 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile
PubChem CID123652350
Molecular FormulaC40H37ClF3N10+
Molecular Weight750.25 g/mol
Exact Mass749.28
IUPAC Name4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile
SMILESN#CCC1CCC(Nc2ccc3n(n2)c(-c2cccc(Cl)c2)c[n+]3-c2ccc(-c3cnc4ccc(NC5CCC(C#N)CC5)nn34)cc2C(F)(F)F)CC1
InChIInChI=1S/C40H37ClF3N10/c41-29-3-1-2-27(20-29)35-24-52(39-17-15-37(51-54(35)39)49-30-9-4-25(5-10-30)18-19-45)33-13-8-28(21-32(33)40(42,43)44)34-23-47-38-16-14-36(50-53(34)38)48-31-11-6-26(22-46)7-12-31/h1-3,8,13-17,20-21,23-26,30-31H,4-7,9-12,18H2,(H,48,50)(H,49,51)/q+1
InChIKeyKMIIFSZMJFBWOS-UHFFFAOYSA-N
XLogP9.04
TPSA123.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.25
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile with MolForge

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Related Compounds

(4-Chlorophenyl)-[5-(3-chlorophenyl)-1-phenyl-[1,2,4]triazolo[4,3-a]quinolin-7-yl]-(3-methylimidazol-4-yl)methanamine
CID 23388932
3-[4-[(5-chloro-3-fluoro-2-pyridyl)amino]phenyl]-N-(1-methyl-4-piperidyl)imidazo[1,2-b]pyridazin-6-amine
CID 66549300
N4-[3-[4-[(5-chloro-3-fluoro-2-pyridyl)amino]phenyl]imidazo[1,2-b]pyridazin-6-yl]cyclohexane-1,4-diamine
CID 66549304
(3R)-3-[[7-[[(2R)-2-amino-2-(1-methylimidazol-2-yl)ethyl]amino]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]amino]-3-(3-chlorophenyl)propanenitrile
CID 137657250
6-chloro-3-(1H-indazol-5-yl)-N-(1-methylpiperidin-4-yl)imidazo[1,2-b]pyridazin-8-amine
CID 155546098
6-chloro-3-(1H-indazol-5-yl)-N-[(1-methylpiperidin-4-yl)methyl]imidazo[1,2-b]pyridazin-8-amine
CID 155560487
4-[[3-(3-Chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile
CID 71227766
trans-4-(((3-(3-Chlorophenyl)imidazo[1,2-b]pyridazin-6-yl)amino)methyl)cyclohexanecarbonitrile
CID 71235273
5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]cyclohexyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 168218414
3-[4-Amino-1-[1-(6-chloro-1-pyridin-3-ylindazol-3-yl)ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
CID 164520922
US20240300936, Example 120
CID 166164003
2-N-(1-adamantyl)-5-[3-(2,2-difluoroethyl)-2-methylimidazo[4,5-b]pyridin-5-yl]-4-N-methylpyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 171551428

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile?
The IUPAC name of 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile (CID 123652350) is 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile is N#CCC1CCC(Nc2ccc3n(n2)c(-c2cccc(Cl)c2)c[n+]3-c2ccc(-c3cnc4ccc(NC5CCC(C#N)CC5)nn34)cc2C(F)(F)F)CC1.
What is the InChIKey of 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile?
The InChIKey is KMIIFSZMJFBWOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClF3N10/c41-29-3-1-2-27(20-29)35-24-52(39-17-15-37(51-54(35)39)49-30-9-4-25(5-10-30)18-19-45)33-13-8-28(21-32(33)40(42,43)44)34-23-47-38-16-14-36(50-53(34)38)48-31-11-6-26(22-46)7-12-31/h1-3,8,13-17,20-21,23-26,30-31H,4-7,9-12,18H2,(H,48,50)(H,49,51)/q+1.
What are the key properties of 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile?
4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 750.25 g/mol, XLogP of 9.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[3-(3-chlorophenyl)-6-[[4-(cyanomethyl)cyclohexyl]amino]imidazo[1,2-b]pyridazin-1-ium-1-yl]-3-(trifluoromethyl)phenyl]imidazo[1,2-b]pyridazin-6-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 123652350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).