2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid

C115H128Cl2FN17O14S — CID 161169114

IUPAC2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid
SMILESCC(=O)CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1cccs1.COc1ccc(OCc2ccccc2)c(CCCc2cc(C3OCC4(CC4)CN3C(C)=O)cc(CO)n2)n1.Cc1cc(C(=O)O)cc(CCCc2nnc(C)n2Cc2ccc(Cl)c(Cl)c2)n1.Cc1cc(C(=O)O)cc(CCCc2nncn2CCCc2ccccc2)n1
InChIInChI=1S/C30H35N3O5.C24H26FN3O3.C21H24N4O2.C20H20Cl2N4O2.C20H23N3O2S/c1-21(35)33-19-30(13-14-30)20-38-29(33)23-15-24(31-25(16-23)17-34)9-6-10-26-27(11-12-28(32-26)36-2)37-18-22-7-4-3-5-8-22;1-16-12-19(24(30)31)13-21(27-16)4-3-5-23-26-14-22(11-6-17(2)29)28(23)15-18-7-9-20(25)10-8-18;1-16-13-18(21(26)27)14-19(23-16)10-5-11-20-24-22-15-25(20)12-6-9-17-7-3-2-4-8-17;1-12-8-15(20(27)28)10-16(23-12)4-3-5-19-25-24-13(2)26(19)11-14-6-7-17(21)18(22)9-14;1-3-17-12-21-19(23(17)13-18-7-5-9-26-18)8-4-6-16-11-15(20(24)25)10-14(2)22-16/h3-5,7-8,11-12,15-16,29,34H,6,9-10,13-14,17-20H2,1-2H3;7-10,12-14H,3-6,11,15H2,1-2H3,(H,30,31);2-4,7-8,13-15H,5-6,9-12H2,1H3,(H,26,27);6-10H,3-5,11H2,1-2H3,(H,27,28);5,7,9-12H,3-4,6,8,13H2,1-2H3,(H,24,25)
InChIKeyUQYFEUKJPJYFMW-UHFFFAOYSA-N
MW2094.36 g/mol
LogP20.70
Rot. Bonds44

About 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid

2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid (PubChem CID 161169114) has the molecular formula C115H128Cl2FN17O14S and a molecular weight of 2094.36 g/mol. Its IUPAC name is 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid
PubChem CID161169114
Molecular FormulaC115H128Cl2FN17O14S
Molecular Weight2094.36 g/mol
Exact Mass2091.89
IUPAC Name2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid
SMILESCC(=O)CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1cccs1.COc1ccc(OCc2ccccc2)c(CCCc2cc(C3OCC4(CC4)CN3C(C)=O)cc(CO)n2)n1.Cc1cc(C(=O)O)cc(CCCc2nnc(C)n2Cc2ccc(Cl)c(Cl)c2)n1.Cc1cc(C(=O)O)cc(CCCc2nncn2CCCc2ccccc2)n1
InChIInChI=1S/C30H35N3O5.C24H26FN3O3.C21H24N4O2.C20H20Cl2N4O2.C20H23N3O2S/c1-21(35)33-19-30(13-14-30)20-38-29(33)23-15-24(31-25(16-23)17-34)9-6-10-26-27(11-12-28(32-26)36-2)37-18-22-7-4-3-5-8-22;1-16-12-19(24(30)31)13-21(27-16)4-3-5-23-26-14-22(11-6-17(2)29)28(23)15-18-7-9-20(25)10-8-18;1-16-13-18(21(26)27)14-19(23-16)10-5-11-20-24-22-15-25(20)12-6-9-17-7-3-2-4-8-17;1-12-8-15(20(27)28)10-16(23-12)4-3-5-19-25-24-13(2)26(19)11-14-6-7-17(21)18(22)9-14;1-3-17-12-21-19(23(17)13-18-7-5-9-26-18)8-4-6-16-11-15(20(24)25)10-14(2)22-16/h3-5,7-8,11-12,15-16,29,34H,6,9-10,13-14,17-20H2,1-2H3;7-10,12-14H,3-6,11,15H2,1-2H3,(H,30,31);2-4,7-8,13-15H,5-6,9-12H2,1H3,(H,26,27);6-10H,3-5,11H2,1-2H3,(H,27,28);5,7,9-12H,3-4,6,8,13H2,1-2H3,(H,24,25)
InChIKeyUQYFEUKJPJYFMW-UHFFFAOYSA-N
XLogP20.70
TPSA408.90 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds44
Heavy Atoms150
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002094.36
LogP ≤ 520.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid (CID 161169114) is 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid is CC(=O)CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.CCc1cnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1cccs1.COc1ccc(OCc2ccccc2)c(CCCc2cc(C3OCC4(CC4)CN3C(C)=O)cc(CO)n2)n1.Cc1cc(C(=O)O)cc(CCCc2nnc(C)n2Cc2ccc(Cl)c(Cl)c2)n1.Cc1cc(C(=O)O)cc(CCCc2nncn2CCCc2ccccc2)n1.
What is the InChIKey of 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?
The InChIKey is UQYFEUKJPJYFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O5.C24H26FN3O3.C21H24N4O2.C20H20Cl2N4O2.C20H23N3O2S/c1-21(35)33-19-30(13-14-30)20-38-29(33)23-15-24(31-25(16-23)17-34)9-6-10-26-27(11-12-28(32-26)36-2)37-18-22-7-4-3-5-8-22;1-16-12-19(24(30)31)13-21(27-16)4-3-5-23-26-14-22(11-6-17(2)29)28(23)15-18-7-9-20(25)10-8-18;1-16-13-18(21(26)27)14-19(23-16)10-5-11-20-24-22-15-25(20)12-6-9-17-7-3-2-4-8-17;1-12-8-15(20(27)28)10-16(23-12)4-3-5-19-25-24-13(2)26(19)11-14-6-7-17(21)18(22)9-14;1-3-17-12-21-19(23(17)13-18-7-5-9-26-18)8-4-6-16-11-15(20(24)25)10-14(2)22-16/h3-5,7-8,11-12,15-16,29,34H,6,9-10,13-14,17-20H2,1-2H3;7-10,12-14H,3-6,11,15H2,1-2H3,(H,30,31);2-4,7-8,13-15H,5-6,9-12H2,1H3,(H,26,27);6-10H,3-5,11H2,1-2H3,(H,27,28);5,7,9-12H,3-4,6,8,13H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid?
2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid has a molecular weight of 2094.36 g/mol, XLogP of 20.70, 44 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[5-ethyl-1-(thiophen-2-ylmethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-oxobutyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;1-[6-[2-(hydroxymethyl)-6-[3-(6-methoxy-3-phenylmethoxy-2-pyridinyl)propyl]-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]ethanone;2-methyl-6-[3-[4-(3-phenylpropyl)-1,2,4-triazol-3-yl]propyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 161169114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).