2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid

C133H147F3N20O16 — CID 158527814

IUPAC2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid
SMILESCCc1nnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.COc1ccc(CC(C)C)c(CCCc2cc(C(=O)O)cc(CO)n2)n1.Cc1cc(C(=O)O)cc(CCCc2ncc(CCc3ccccc3)n2Cc2ccc(F)cc2)n1.Cc1cc(C(=O)O)cc(CCCc2nccn2CCc2cncnc2)n1.Cc1cc(OCc2ccccc2)c(CCCCc2cc(C(=O)O)cc(C)n2)nn1.Cc1nc(CCCc2cc(C(=O)O)cc(CO)n2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C28H28FN3O2.C23H25N3O3.C22H24FN3O3.C21H23FN4O2.C20H26N2O4.C19H21N5O2/c1-20-16-23(28(33)34)17-25(31-20)8-5-9-27-30-18-26(15-12-21-6-3-2-4-7-21)32(27)19-22-10-13-24(29)14-11-22;1-16-12-19(23(27)28)14-20(24-16)10-6-7-11-21-22(13-17(2)25-26-21)29-15-18-8-4-3-5-9-18;1-14-15(2)26(12-16-6-8-18(23)9-7-16)21(24-14)5-3-4-19-10-17(22(28)29)11-20(13-27)25-19;1-3-19-24-25-20(26(19)13-15-7-9-17(22)10-8-15)6-4-5-18-12-16(21(27)28)11-14(2)23-18;1-13(2)9-14-7-8-19(26-3)22-18(14)6-4-5-16-10-15(20(24)25)11-17(12-23)21-16;1-14-9-16(19(25)26)10-17(23-14)3-2-4-18-22-6-8-24(18)7-5-15-11-20-13-21-12-15/h2-4,6-7,10-11,13-14,16-18H,5,8-9,12,15,19H2,1H3,(H,33,34);3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,27,28);6-11,27H,3-5,12-13H2,1-2H3,(H,28,29);7-12H,3-6,13H2,1-2H3,(H,27,28);7-8,10-11,13,23H,4-6,9,12H2,1-3H3,(H,24,25);6,8-13H,2-5,7H2,1H3,(H,25,26)
InChIKeyHMZODSHELGYYMO-UHFFFAOYSA-N
MW2338.76 g/mol
LogP22.36
Rot. Bonds52

About 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid

2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid (PubChem CID 158527814) has the molecular formula C133H147F3N20O16 and a molecular weight of 2338.76 g/mol. Its IUPAC name is 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid
PubChem CID158527814
Molecular FormulaC133H147F3N20O16
Molecular Weight2338.76 g/mol
Exact Mass2337.13
IUPAC Name2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid
SMILESCCc1nnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.COc1ccc(CC(C)C)c(CCCc2cc(C(=O)O)cc(CO)n2)n1.Cc1cc(C(=O)O)cc(CCCc2ncc(CCc3ccccc3)n2Cc2ccc(F)cc2)n1.Cc1cc(C(=O)O)cc(CCCc2nccn2CCc2cncnc2)n1.Cc1cc(OCc2ccccc2)c(CCCCc2cc(C(=O)O)cc(C)n2)nn1.Cc1nc(CCCc2cc(C(=O)O)cc(CO)n2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C28H28FN3O2.C23H25N3O3.C22H24FN3O3.C21H23FN4O2.C20H26N2O4.C19H21N5O2/c1-20-16-23(28(33)34)17-25(31-20)8-5-9-27-30-18-26(15-12-21-6-3-2-4-7-21)32(27)19-22-10-13-24(29)14-11-22;1-16-12-19(23(27)28)14-20(24-16)10-6-7-11-21-22(13-17(2)25-26-21)29-15-18-8-4-3-5-9-18;1-14-15(2)26(12-16-6-8-18(23)9-7-16)21(24-14)5-3-4-19-10-17(22(28)29)11-20(13-27)25-19;1-3-19-24-25-20(26(19)13-15-7-9-17(22)10-8-15)6-4-5-18-12-16(21(27)28)11-14(2)23-18;1-13(2)9-14-7-8-19(26-3)22-18(14)6-4-5-16-10-15(20(24)25)11-17(12-23)21-16;1-14-9-16(19(25)26)10-17(23-14)3-2-4-18-22-6-8-24(18)7-5-15-11-20-13-21-12-15/h2-4,6-7,10-11,13-14,16-18H,5,8-9,12,15,19H2,1H3,(H,33,34);3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,27,28);6-11,27H,3-5,12-13H2,1-2H3,(H,28,29);7-12H,3-6,13H2,1-2H3,(H,27,28);7-8,10-11,13,23H,4-6,9,12H2,1-3H3,(H,24,25);6,8-13H,2-5,7H2,1H3,(H,25,26)
InChIKeyHMZODSHELGYYMO-UHFFFAOYSA-N
XLogP22.36
TPSA508.68 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds52
Heavy Atoms172
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002338.76
LogP ≤ 522.36
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

1-[4-(4,6-Dimethyl-2-pyridinyl)-1-methylpyrazol-5-yl]-2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)ethanone;2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[4-(5-fluoro-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[4-(3-methoxy-2-pyridinyl)-1-methylpyrazol-5-yl]ethanone;2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[1-methyl-4-(6-methylpyrazin-2-yl)pyrazol-5-yl]ethanone;2-(6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-[1-methyl-4-[6-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]ethanone
CID 157243843
2-[5-[[4-[[4-(1,1-Difluoroethyl)phenyl]methyl]piperazin-1-yl]methyl]-1-methylimidazol-2-yl]pyridine-4-carboxylic acid;methane;methyl 2-[1-methyl-5-[[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methyl]imidazol-2-yl]pyridine-4-carboxylate;2-[1-methyl-5-[[4-(3-phenoxypropyl)piperazin-1-yl]methyl]imidazol-2-yl]pyridine-4-carboxylic acid
CID 157534015
[3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(4-methylphenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2-methylpyrimidin-5-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 157638254
2-[[2,5-Difluoro-4-[6-[(6-methoxy-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[2,5-difluoro-4-[6-[(6-pyrazol-1-yl-3-pyridinyl)methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid;2-[[4-[6-[[2,5-difluoro-4-(trifluoromethyl)phenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
CID 158310400
[3-(1,1-difluoroethyl)-4-fluorophenyl]-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2,6-difluorophenyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(1,5-dimethylpyrrol-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(3-fluoro-2-pyridinyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(3-methoxypyrazin-2-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(6-methoxy-2-pyridinyl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2-methylpyrimidin-5-yl)-(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone;(2-phenylmethoxy-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-pyridin-2-ylmethanone
CID 158342124
2-[3-[4-Ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;1-[6-[2-[3-[5-ethyl-1-[(4-fluorophenyl)methyl]imidazol-2-yl]propyl]-6-methyl-4-pyridinyl]-5-oxa-7-azaspiro[2.5]octan-7-yl]-2,2,2-trifluoroethanone;2-[3-[4-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(3-phenylpropyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-methyl-6-[4-[5-methyl-2-(3-methylbutoxy)phenyl]butyl]pyridine-4-carboxylic acid
CID 158987792
3-methyl-2-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]imidazole-4-carboxylic acid;1-methyl-5-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-3-carboxylic acid;5-methyl-1-[6-[5-methyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)methoxy]phenyl]-2-pyridinyl]pyrazole-4-carboxylic acid;1-[6-[5-methyl-2-[[2-(1-phenylethyl)-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 160034205
3-(1,1-Difluoroethyl)-6-[6-(trifluoromethoxymethyl)-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxamide;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-7-carboxylic acid;3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazine-8-carboxylic acid;[3-(1,1-difluoroethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-7-yl]methanol
CID 161451549
[2-[[4-[6-[[6-[1-(Difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[4-[6-[[6-[1-(difluoromethyl)pyrazol-4-yl]-3-pyridinyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170322815
[2-[[2,5-Difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170322887
[2-[[2,5-Difluoro-4-[6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[6-(1-methylpyrazol-4-yl)-3-pyridinyl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170322988
[2-[[2,5-Difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carbonyl] 2-[[2,5-difluoro-4-[6-[[5-(1-methylpyrazol-4-yl)pyrazin-2-yl]methoxy]-2-pyridinyl]phenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
CID 170323140

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid (CID 158527814) is 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid is CCc1nnc(CCCc2cc(C(=O)O)cc(C)n2)n1Cc1ccc(F)cc1.COc1ccc(CC(C)C)c(CCCc2cc(C(=O)O)cc(CO)n2)n1.Cc1cc(C(=O)O)cc(CCCc2ncc(CCc3ccccc3)n2Cc2ccc(F)cc2)n1.Cc1cc(C(=O)O)cc(CCCc2nccn2CCc2cncnc2)n1.Cc1cc(OCc2ccccc2)c(CCCCc2cc(C(=O)O)cc(C)n2)nn1.Cc1nc(CCCc2cc(C(=O)O)cc(CO)n2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid?
The InChIKey is HMZODSHELGYYMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN3O2.C23H25N3O3.C22H24FN3O3.C21H23FN4O2.C20H26N2O4.C19H21N5O2/c1-20-16-23(28(33)34)17-25(31-20)8-5-9-27-30-18-26(15-12-21-6-3-2-4-7-21)32(27)19-22-10-13-24(29)14-11-22;1-16-12-19(23(27)28)14-20(24-16)10-6-7-11-21-22(13-17(2)25-26-21)29-15-18-8-4-3-5-9-18;1-14-15(2)26(12-16-6-8-18(23)9-7-16)21(24-14)5-3-4-19-10-17(22(28)29)11-20(13-27)25-19;1-3-19-24-25-20(26(19)13-15-7-9-17(22)10-8-15)6-4-5-18-12-16(21(27)28)11-14(2)23-18;1-13(2)9-14-7-8-19(26-3)22-18(14)6-4-5-16-10-15(20(24)25)11-17(12-23)21-16;1-14-9-16(19(25)26)10-17(23-14)3-2-4-18-22-6-8-24(18)7-5-15-11-20-13-21-12-15/h2-4,6-7,10-11,13-14,16-18H,5,8-9,12,15,19H2,1H3,(H,33,34);3-5,8-9,12-14H,6-7,10-11,15H2,1-2H3,(H,27,28);6-11,27H,3-5,12-13H2,1-2H3,(H,28,29);7-12H,3-6,13H2,1-2H3,(H,27,28);7-8,10-11,13,23H,4-6,9,12H2,1-3H3,(H,24,25);6,8-13H,2-5,7H2,1H3,(H,25,26).
What are the key properties of 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid?
2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid has a molecular weight of 2338.76 g/mol, XLogP of 22.36, 52 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-ethyl-4-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-4,5-dimethylimidazol-2-yl]propyl]-6-(hydroxymethyl)pyridine-4-carboxylic acid;2-[3-[1-[(4-fluorophenyl)methyl]-5-(2-phenylethyl)imidazol-2-yl]propyl]-6-methylpyridine-4-carboxylic acid;2-(hydroxymethyl)-6-[3-[6-methoxy-3-(2-methylpropyl)-2-pyridinyl]propyl]pyridine-4-carboxylic acid;2-methyl-6-[4-(6-methyl-4-phenylmethoxypyridazin-3-yl)butyl]pyridine-4-carboxylic acid;2-methyl-6-[3-[1-(2-pyrimidin-5-ylethyl)imidazol-2-yl]propyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 158527814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).