C105H93Cl3N20O15 — CID 161041030
2-[1-[2-(4-chloro-2-methoxyphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-chloro-2-methylphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-chlorophenyl)ethyl]-5-(methylcarbamoyl)imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(2-methoxy-4-methylphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-(4-methylphenyl)imidazol-2-yl]pyridine-4-carboxylic acid;2-(1-methyl-4-pyridin-2-ylimidazol-2-yl)pyridine-4-carboxylic acid (PubChem CID 161041030) has the molecular formula C105H93Cl3N20O15 and a molecular weight of 1981.38 g/mol. Its IUPAC name is 2-[1-[2-(4-chloro-2-methoxyphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-chloro-2-methylphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-chlorophenyl)ethyl]-5-(methylcarbamoyl)imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(2-methoxy-4-methylphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-(4-methylphenyl)imidazol-2-yl]pyridine-4-carboxylic acid;2-(1-methyl-4-pyridin-2-ylimidazol-2-yl)pyridine-4-carboxylic acid.
| Compound Name | 2-[1-[2-(4-chloro-2-methoxyphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-chloro-2-methylphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-chlorophenyl)ethyl]-5-(methylcarbamoyl)imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(2-methoxy-4-methylphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-(4-methylphenyl)imidazol-2-yl]pyridine-4-carboxylic acid;2-(1-methyl-4-pyridin-2-ylimidazol-2-yl)pyridine-4-carboxylic acid |
|---|---|
| PubChem CID | 161041030 |
| Molecular Formula | C105H93Cl3N20O15 |
| Molecular Weight | 1981.38 g/mol |
| Exact Mass | 1978.62 |
| IUPAC Name | 2-[1-[2-(4-chloro-2-methoxyphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-chloro-2-methylphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(4-chlorophenyl)ethyl]-5-(methylcarbamoyl)imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-[2-(2-methoxy-4-methylphenyl)ethyl]imidazol-2-yl]pyridine-4-carboxylic acid;2-[1-(4-methylphenyl)imidazol-2-yl]pyridine-4-carboxylic acid;2-(1-methyl-4-pyridin-2-ylimidazol-2-yl)pyridine-4-carboxylic acid |
| SMILES | CNC(=O)c1cnc(-c2cc(C(=O)O)ccn2)n1CCc1ccc(Cl)cc1.COc1cc(C)ccc1CCn1ccnc1-c1cc(C(=O)O)ccn1.COc1cc(Cl)ccc1CCn1ccnc1-c1cc(C(=O)O)ccn1.Cc1cc(Cl)ccc1CCn1ccnc1-c1cc(C(=O)O)ccn1.Cc1ccc(-n2ccnc2-c2cc(C(=O)O)ccn2)cc1.Cn1cc(-c2ccccn2)nc1-c1cc(C(=O)O)ccn1 |
| InChI | InChI=1S/C19H17ClN4O3.C19H19N3O3.C18H16ClN3O3.C18H16ClN3O2.C16H13N3O2.C15H12N4O2/c1-21-18(25)16-11-23-17(15-10-13(19(26)27)6-8-22-15)24(16)9-7-12-2-4-14(20)5-3-12;1-13-3-4-14(17(11-13)25-2)6-9-22-10-8-21-18(22)16-12-15(19(23)24)5-7-20-16;1-25-16-11-14(19)3-2-12(16)5-8-22-9-7-21-17(22)15-10-13(18(23)24)4-6-20-15;1-12-10-15(19)3-2-13(12)5-8-22-9-7-21-17(22)16-11-14(18(23)24)4-6-20-16;1-11-2-4-13(5-3-11)19-9-8-18-15(19)14-10-12(16(20)21)6-7-17-14;1-19-9-13(11-4-2-3-6-16-11)18-14(19)12-8-10(15(20)21)5-7-17-12/h2-6,8,10-11H,7,9H2,1H3,(H,21,25)(H,26,27);3-5,7-8,10-12H,6,9H2,1-2H3,(H,23,24);2-4,6-7,9-11H,5,8H2,1H3,(H,23,24);2-4,6-7,9-11H,5,8H2,1H3,(H,23,24);2-10H,1H3,(H,20,21);2-9H,1H3,(H,20,21) |
| InChIKey | UAWQFGJNEWZCEI-UHFFFAOYSA-N |
| XLogP | 18.68 |
| TPSA | 468.51 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 143 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1981.38 |
| LogP ≤ 5 | 18.68 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 28 |