C97H101Cl2FN20O10 — CID 160712035
2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid (PubChem CID 160712035) has the molecular formula C97H101Cl2FN20O10 and a molecular weight of 1796.91 g/mol. Its IUPAC name is 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid.
| Compound Name | 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid |
|---|---|
| PubChem CID | 160712035 |
| Molecular Formula | C97H101Cl2FN20O10 |
| Molecular Weight | 1796.91 g/mol |
| Exact Mass | 1794.74 |
| IUPAC Name | 2-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-chloro-5-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-2-methylbenzoic acid;3-[2-[2-(dimethylamino)ethyl]-5-pyridin-4-yl-1H-imidazol-4-yl]-5-methylbenzoic acid |
| SMILES | CN(C)CCc1nc(-c2cc(Cl)cc(C(=O)O)c2)c(-c2ccncc2)[nH]1.CN(C)CCc1nc(-c2ccncc2)c(-c2cccc(C(=O)O)c2Cl)[nH]1.CN(C)CCc1nc(-c2ccncc2)c(-c2cccc(C(=O)O)c2F)[nH]1.Cc1c(C(=O)O)cccc1-c1[nH]c(CCN(C)C)nc1-c1ccncc1.Cc1cc(C(=O)O)cc(-c2nc(CCN(C)C)[nH]c2-c2ccncc2)c1 |
| InChI | InChI=1S/2C20H22N4O2.2C19H19ClN4O2.C19H19FN4O2/c1-13-10-15(12-16(11-13)20(25)26)19-18(14-4-7-21-8-5-14)22-17(23-19)6-9-24(2)3;1-13-15(5-4-6-16(13)20(25)26)19-18(14-7-10-21-11-8-14)22-17(23-19)9-12-24(2)3;1-24(2)8-5-16-22-17(12-3-6-21-7-4-12)18(23-16)13-9-14(19(25)26)11-15(20)10-13;2*1-24(2)11-8-15-22-17(12-6-9-21-10-7-12)18(23-15)13-4-3-5-14(16(13)20)19(25)26/h4-5,7-8,10-12H,6,9H2,1-3H3,(H,22,23)(H,25,26);4-8,10-11H,9,12H2,1-3H3,(H,22,23)(H,25,26);3-4,6-7,9-11H,5,8H2,1-2H3,(H,22,23)(H,25,26);2*3-7,9-10H,8,11H2,1-2H3,(H,22,23)(H,25,26) |
| InChIKey | RRZHRJGHJRETMK-UHFFFAOYSA-N |
| XLogP | 16.77 |
| TPSA | 410.55 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 130 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1796.91 |
| LogP ≤ 5 | 16.77 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 20 |