C105H94ClFN20O10 — CID 160698386
4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid (PubChem CID 160698386) has the molecular formula C105H94ClFN20O10 and a molecular weight of 1850.49 g/mol. Its IUPAC name is 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid.
| Compound Name | 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid |
|---|---|
| PubChem CID | 160698386 |
| Molecular Formula | C105H94ClFN20O10 |
| Molecular Weight | 1850.49 g/mol |
| Exact Mass | 1848.71 |
| IUPAC Name | 4-chloro-3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]benzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-fluorobenzoic acid;3-[2-[2-(dimethylamino)ethyl]-4-pyridin-4-yl-1H-imidazol-5-yl]-4-methylbenzoic acid;2-methyl-5-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid;3-[2-phenyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1H-imidazol-4-yl]benzoic acid |
| SMILES | CN(C)CCc1nc(-c2ccncc2)c(-c2cc(C(=O)O)ccc2Cl)[nH]1.CN(C)CCc1nc(-c2ccncc2)c(-c2cc(C(=O)O)ccc2F)[nH]1.Cc1ccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)cc1C(=O)O.Cc1ccc(C(=O)O)cc1-c1[nH]c(CCN(C)C)nc1-c1ccncc1.O=C(O)c1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc3[nH]ccc23)c1 |
| InChI | InChI=1S/C24H18N4O2.C23H16N4O2.C20H22N4O2.C19H19ClN4O2.C19H19FN4O2/c1-14-7-8-16(13-19(14)24(29)30)20-21(17-9-11-25-23-18(17)10-12-26-23)28-22(27-20)15-5-3-2-4-6-15;28-23(29)16-8-4-7-15(13-16)19-20(17-9-11-24-22-18(17)10-12-25-22)27-21(26-19)14-5-2-1-3-6-14;1-13-4-5-15(20(25)26)12-16(13)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)14-11-13(19(25)26)3-4-15(14)20/h2-13H,1H3,(H,25,26)(H,27,28)(H,29,30);1-13H,(H,24,25)(H,26,27)(H,28,29);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) |
| InChIKey | RQHDHNLJKYVULY-UHFFFAOYSA-N |
| XLogP | 20.20 |
| TPSA | 435.65 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 137 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1850.49 |
| LogP ≤ 5 | 20.20 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 18 |