2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid)

C117H124ClFN24O12 — CID 161002111

IUPAC2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid)
SMILESCN(C)CCc1nc(-c2ccc(Cl)c(C(=O)O)c2)c(-c2ccncc2)[nH]1.CN(C)CCc1nc(-c2ccc(F)c(C(=O)O)c2)c(-c2ccncc2)[nH]1.CN(C)CCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccncc2)[nH]1.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)cc1C(=O)O
InChIInChI=1S/3C20H22N4O2.C19H19ClN4O2.C19H19FN4O2.C19H20N4O2/c3*1-13-4-5-15(12-16(13)20(25)26)19-18(14-6-9-21-10-7-14)22-17(23-19)8-11-24(2)3;2*1-24(2)10-7-16-22-17(12-5-8-21-9-6-12)18(23-16)13-3-4-15(20)14(11-13)19(25)26;1-23(2)11-8-16-21-17(13-6-9-20-10-7-13)18(22-16)14-4-3-5-15(12-14)19(24)25/h3*4-7,9-10,12H,8,11H2,1-3H3,(H,22,23)(H,25,26);2*3-6,8-9,11H,7,10H2,1-2H3,(H,22,23)(H,25,26);3-7,9-10,12H,8,11H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyTWACSOBJCUQOHF-UHFFFAOYSA-N
MW2112.89 g/mol
LogP19.36
Rot. Bonds36

About 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid)

2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid) (PubChem CID 161002111) has the molecular formula C117H124ClFN24O12 and a molecular weight of 2112.89 g/mol. Its IUPAC name is 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid).

Molecular Properties

Compound Name2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid)
PubChem CID161002111
Molecular FormulaC117H124ClFN24O12
Molecular Weight2112.89 g/mol
Exact Mass2110.95
IUPAC Name2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid)
SMILESCN(C)CCc1nc(-c2ccc(Cl)c(C(=O)O)c2)c(-c2ccncc2)[nH]1.CN(C)CCc1nc(-c2ccc(F)c(C(=O)O)c2)c(-c2ccncc2)[nH]1.CN(C)CCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccncc2)[nH]1.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)cc1C(=O)O
InChIInChI=1S/3C20H22N4O2.C19H19ClN4O2.C19H19FN4O2.C19H20N4O2/c3*1-13-4-5-15(12-16(13)20(25)26)19-18(14-6-9-21-10-7-14)22-17(23-19)8-11-24(2)3;2*1-24(2)10-7-16-22-17(12-5-8-21-9-6-12)18(23-16)13-3-4-15(20)14(11-13)19(25)26;1-23(2)11-8-16-21-17(13-6-9-20-10-7-13)18(22-16)14-4-3-5-15(12-14)19(24)25/h3*4-7,9-10,12H,8,11H2,1-3H3,(H,22,23)(H,25,26);2*3-6,8-9,11H,7,10H2,1-2H3,(H,22,23)(H,25,26);3-7,9-10,12H,8,11H2,1-2H3,(H,21,22)(H,24,25)
InChIKeyTWACSOBJCUQOHF-UHFFFAOYSA-N
XLogP19.36
TPSA492.66 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds36
Heavy Atoms155
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002112.89
LogP ≤ 519.36
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid) with MolForge

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Related Compounds

N-[2-(3-methylphenyl)ethyl]-7H-purin-6-amine;2-[(7H-purin-6-ylamino)methyl]benzoic acid;N-(2-pyridin-2-ylethyl)-7H-purin-6-amine;N-[2-[4-(trifluoromethyl)phenyl]ethyl]-7H-purin-6-amine;N-[[2-(trifluoromethyl)phenyl]methyl]-7H-purin-6-amine
CID 157755552
2-chloro-5-[2-(hydroxymethyl)-3-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl]-N-(4-methylphenyl)benzamide;5-[3-(3-fluorophenyl)imidazo[1,2-a]pyridin-8-yl]-2-methyl-N-(4-methylphenyl)benzamide;2-methyl-N-(4-methylphenyl)-5-(3-phenylimidazo[1,2-a]pyridin-8-yl)benzamide;N-(4-methylphenyl)-5-(2-methyl-3-pyridin-3-ylimidazo[1,2-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 158348744
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
CID 158545391
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(4-fluorophenyl)indole-4-carboxylic acid;4-(3-methylindol-1-yl)benzoic acid;1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
CID 158801024
Sodium;amino 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carboxylate;2,3-dimethylimidazo[1,2-a]pyridine;4-methylaniline;methyl 2-chloro-6-(2-methylimidazo[1,2-a]pyridin-3-yl)pyridine-4-carboxylate;methyl 2,6-dichloropyridine-4-carboxylate;2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carboxylic acid;methyl 2-(2-methylimidazo[1,2-a]pyridin-3-yl)-6-[4-(trifluoromethyl)anilino]pyridine-4-carboxylate;hydroxide
CID 159238862
6-[2-(6-Chloro-2-fluoro-3-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-(2-chloro-4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;bis(6-[2-(2-fluoro-4-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid);6-[2-(3-fluoro-5-methylphenyl)ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid;6-[2-[5-methyl-2-(trifluoromethyl)phenyl]ethyl]imidazo[1,2-a]pyridine-5-carboxylic acid
CID 159553517
4-chloro-3-(trifluoromethyl)aniline;N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzamide;methyl 4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoate;4-methyl-3-(2-pyridin-3-yl-1H-imidazol-5-yl)benzoic acid
CID 159795916
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-[2-fluoro-5-(trifluoromethyl)-3-pyridinyl]indole-5-carboxylic acid;1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
CID 159849254
1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]indole-5-carboxylic acid;1-(2-fluoro-5-methyl-3-pyridinyl)indole-5-carboxylic acid;1-(2-methyl-4-pyridinyl)indole-5-carboxylic acid;1-(4-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(5-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(6-methyl-2-pyridinyl)indole-5-carboxylic acid;1-(2-methylpyrimidin-4-yl)indole-5-carboxylic acid
CID 161126101
2-[5-(4-chlorophenyl)-3-propan-2-ylimidazol-4-yl]-N-[4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide;2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide;2-[3-(2,2-dimethylpropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid
CID 167536322
3-[4-[[2-[5-(4-chlorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoic acid;2-[3-(2,2-difluoropropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]phenyl]-1H-imidazole-5-carboxamide;2-[3-(2,2-dimethylpropyl)-5-(4-fluorophenyl)imidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]-1H-imidazole-5-carboxamide;4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]benzoic acid
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2-chloro-3-[4-(2-oxo-1H-pyridin-4-yl)-2-phenyl-1H-imidazol-5-yl]benzoic acid;4-chloro-3-[4-(2-oxo-1H-pyridin-4-yl)-2-phenyl-1H-imidazol-5-yl]benzoic acid;4-fluoro-3-[4-(2-oxo-1H-pyridin-4-yl)-2-phenyl-1H-imidazol-5-yl]benzoic acid;methane;2-methyl-3-[4-(2-oxo-1H-pyridin-4-yl)-2-phenyl-1H-imidazol-5-yl]benzoic acid;4-methyl-3-[4-(2-oxo-1H-pyridin-4-yl)-2-phenyl-1H-imidazol-5-yl]benzoic acid
CID 157055927

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid)?
The IUPAC name of 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid) (CID 161002111) is 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid).
What is the SMILES notation for 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid)?
The canonical SMILES for 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid) is CN(C)CCc1nc(-c2ccc(Cl)c(C(=O)O)c2)c(-c2ccncc2)[nH]1.CN(C)CCc1nc(-c2ccc(F)c(C(=O)O)c2)c(-c2ccncc2)[nH]1.CN(C)CCc1nc(-c2cccc(C(=O)O)c2)c(-c2ccncc2)[nH]1.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)cc1C(=O)O.Cc1ccc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)cc1C(=O)O.
What is the InChIKey of 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid)?
The InChIKey is TWACSOBJCUQOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H22N4O2.C19H19ClN4O2.C19H19FN4O2.C19H20N4O2/c3*1-13-4-5-15(12-16(13)20(25)26)19-18(14-6-9-21-10-7-14)22-17(23-19)8-11-24(2)3;2*1-24(2)10-7-16-22-17(12-5-8-21-9-6-12)18(23-16)13-3-4-15(20)14(11-13)19(25)26;1-23(2)11-8-16-21-17(13-6-9-20-10-7-13)18(22-16)14-4-3-5-15(12-14)19(24)25/h3*4-7,9-10,12H,8,11H2,1-3H3,(H,22,23)(H,25,26);2*3-6,8-9,11H,7,10H2,1-2H3,(H,22,23)(H,25,26);3-7,9-10,12H,8,11H2,1-2H3,(H,21,22)(H,24,25).
What are the key properties of 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid)?
2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid) has a molecular weight of 2112.89 g/mol, XLogP of 19.36, 36 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-fluorobenzoic acid;tris(5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-2-methylbenzoic acid) is sourced from PubChem (CID 161002111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).