4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol

C39H39F6N8O3+ — CID 123644233

IUPAC4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
SMILESCOC1CCC(Nc2ccc3n(-c4ccc(-c5nnc6ccc(NC7CCC(O)CC7)cn56)cc4OC(F)(F)F)nc(-c4cccc(C(F)(F)F)c4)[n+]3c2)CC1
InChIInChI=1S/C39H39F6N8O3/c1-55-31-14-8-27(9-15-31)47-29-11-18-35-52(22-29)37(23-3-2-4-25(19-23)38(40,41)42)50-53(35)32-16-5-24(20-33(32)56-39(43,44)45)36-49-48-34-17-10-28(21-51(34)36)46-26-6-12-30(54)13-7-26/h2-5,10-11,16-22,26-27,30-31,46-47,54H,6-9,12-15H2,1H3/q+1
InChIKeyBGNWLHGFMIOWJY-UHFFFAOYSA-N
MW781.78 g/mol
LogP7.99
Rot. Bonds9

About 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol

4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol (PubChem CID 123644233) has the molecular formula C39H39F6N8O3+ and a molecular weight of 781.78 g/mol. Its IUPAC name is 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
PubChem CID123644233
Molecular FormulaC39H39F6N8O3+
Molecular Weight781.78 g/mol
Exact Mass781.30
IUPAC Name4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
SMILESCOC1CCC(Nc2ccc3n(-c4ccc(-c5nnc6ccc(NC7CCC(O)CC7)cn56)cc4OC(F)(F)F)nc(-c4cccc(C(F)(F)F)c4)[n+]3c2)CC1
InChIInChI=1S/C39H39F6N8O3/c1-55-31-14-8-27(9-15-31)47-29-11-18-35-52(22-29)37(23-3-2-4-25(19-23)38(40,41)42)50-53(35)32-16-5-24(20-33(32)56-39(43,44)45)36-49-48-34-17-10-28(21-51(34)36)46-26-6-12-30(54)13-7-26/h2-5,10-11,16-22,26-27,30-31,46-47,54H,6-9,12-15H2,1H3/q+1
InChIKeyBGNWLHGFMIOWJY-UHFFFAOYSA-N
XLogP7.99
TPSA114.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.78
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol with MolForge

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Related Compounds

N-(4-methoxycyclohexyl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 71235276
4-[[3-[3-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 71235292
1-[4-[3-[2-methoxy-4-(7-methyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)anilino]isoquinolin-6-yl]pyrazol-1-yl]-2-methylpropan-2-ol
CID 73389597
[4-[[3-[3-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol
CID 117682003
[2,5-difluoro-4-[5-imidazo[1,2-a]pyrazin-8-yl-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
CID 139296267
4-[[5-[1-(2,2-Difluoroethyl)-2-methylimidazo[4,5-b]pyridin-6-yl]-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-1-methylcyclohexan-1-ol
CID 170657326
4-N-cyclohexyl-2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 167243607
4-[[2-[2-Ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-1-methylcyclohexan-1-ol
CID 167243611
2-N-[2-ethoxy-4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-4-N-(4-methoxycyclohexyl)pyrrolo[2,1-f][1,2,4]triazine-2,4-diamine
CID 167244259
1-Methyl-4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 71227769
5-(Difluoromethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(3,4,5-trifluorophenyl)ethyl]pyrazolo[3,4-b]pyridine
CID 42634396
7-[1-(4-Fluorophenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine
CID 42634924

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol (CID 123644233) is 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol is COC1CCC(Nc2ccc3n(-c4ccc(-c5nnc6ccc(NC7CCC(O)CC7)cn56)cc4OC(F)(F)F)nc(-c4cccc(C(F)(F)F)c4)[n+]3c2)CC1.
What is the InChIKey of 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is BGNWLHGFMIOWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39F6N8O3/c1-55-31-14-8-27(9-15-31)47-29-11-18-35-52(22-29)37(23-3-2-4-25(19-23)38(40,41)42)50-53(35)32-16-5-24(20-33(32)56-39(43,44)45)36-49-48-34-17-10-28(21-51(34)36)46-26-6-12-30(54)13-7-26/h2-5,10-11,16-22,26-27,30-31,46-47,54H,6-9,12-15H2,1H3/q+1.
What are the key properties of 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 781.78 g/mol, XLogP of 7.99, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[4-[6-[(4-methoxycyclohexyl)amino]-3-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123644233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).