1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol

C38H37F6N8O4+ — CID 123951975

IUPAC1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ccc3nnc(-c4cc(OC(F)(F)F)cc(-n5nc(-c6cccc(OC(F)(F)F)c6)[n+]6cc(NC7CCOCC7)ccc56)c4)n3c2)CC1
InChIInChI=1S/C38H37F6N8O4/c1-36(53)13-9-25(10-14-36)45-27-5-7-32-47-48-34(50(32)21-27)24-17-29(20-31(19-24)56-38(42,43)44)52-33-8-6-28(46-26-11-15-54-16-12-26)22-51(33)35(49-52)23-3-2-4-30(18-23)55-37(39,40)41/h2-8,17-22,25-26,45-46,53H,9-16H2,1H3/q+1
InChIKeyLNEVGNUKZKXSRZ-UHFFFAOYSA-N
MW783.75 g/mol
LogP7.48
Rot. Bonds9

About 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol

1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol (PubChem CID 123951975) has the molecular formula C38H37F6N8O4+ and a molecular weight of 783.75 g/mol. Its IUPAC name is 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
PubChem CID123951975
Molecular FormulaC38H37F6N8O4+
Molecular Weight783.75 g/mol
Exact Mass783.28
IUPAC Name1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
SMILESCC1(O)CCC(Nc2ccc3nnc(-c4cc(OC(F)(F)F)cc(-n5nc(-c6cccc(OC(F)(F)F)c6)[n+]6cc(NC7CCOCC7)ccc56)c4)n3c2)CC1
InChIInChI=1S/C38H37F6N8O4/c1-36(53)13-9-25(10-14-36)45-27-5-7-32-47-48-34(50(32)21-27)24-17-29(20-31(19-24)56-38(42,43)44)52-33-8-6-28(46-26-11-15-54-16-12-26)22-51(33)35(49-52)23-3-2-4-30(18-23)55-37(39,40)41/h2-8,17-22,25-26,45-46,53H,9-16H2,1H3/q+1
InChIKeyLNEVGNUKZKXSRZ-UHFFFAOYSA-N
XLogP7.48
TPSA124.09 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500783.75
LogP ≤ 57.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-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

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
2-[4-[[3-[3-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
CID 71235312
[4-[[3-[3-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]methanol
CID 117682003
(S)-(1-(4-((1-(3-methyl-5-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrrolidin-2-yl)methanol
CID 142498283
(S)-(1-(2-((1-(3-methyl-5-(trifluoromethoxy)phenyl)-1H-imidazol-4-yl)amino)pyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl)methanol
CID 142498242
N-(oxan-4-yl)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 71227727
1-Methyl-4-[[3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol
CID 71227769
US9737542, Example 62
CID 118009624
N-[3-methoxy-5-(trifluoromethyl)phenyl]-3-pyridin-4-ylimidazo[1,2-b]pyridazin-6-amine
CID 68488225
1-[3-[7-[4-(1-hydroxy-2-methylpropan-2-yl)pyrimidin-2-yl]imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxyphenyl]-1-[3-[7-(4-methylimidazol-1-yl)imidazo[1,2-a]pyridin-3-yl]-5-propan-2-yloxy-N-(2,2,2-trifluoroethylcarbamoyl)anilino]-3-(2,2,2-trifluoroethyl)urea
CID 87131425
1-[4-[[3-[3-(Trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexyl]propan-2-ol
CID 117678638

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol (CID 123951975) is 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol is CC1(O)CCC(Nc2ccc3nnc(-c4cc(OC(F)(F)F)cc(-n5nc(-c6cccc(OC(F)(F)F)c6)[n+]6cc(NC7CCOCC7)ccc56)c4)n3c2)CC1.
What is the InChIKey of 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
The InChIKey is LNEVGNUKZKXSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F6N8O4/c1-36(53)13-9-25(10-14-36)45-27-5-7-32-47-48-34(50(32)21-27)24-17-29(20-31(19-24)56-38(42,43)44)52-33-8-6-28(46-26-11-15-54-16-12-26)22-51(33)35(49-52)23-3-2-4-30(18-23)55-37(39,40)41/h2-8,17-22,25-26,45-46,53H,9-16H2,1H3/q+1.
What are the key properties of 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol?
1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol has a molecular weight of 783.75 g/mol, XLogP of 7.48, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[3-[3-[6-(oxan-4-ylamino)-3-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-4-ium-1-yl]-5-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-6-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 123951975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).