C97H87Cl2F5N18O8 — CID 157346706
N-(2-chloro-4-piperazin-1-ylphenyl)-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;N-(2-chloro-4-propylphenyl)-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;4-[2-[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazol-5-yl]-2-oxoethyl]-3-methoxybenzoic acid (PubChem CID 157346706) has the molecular formula C97H87Cl2F5N18O8 and a molecular weight of 1798.78 g/mol. Its IUPAC name is N-(2-chloro-4-piperazin-1-ylphenyl)-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;N-(2-chloro-4-propylphenyl)-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;4-[2-[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazol-5-yl]-2-oxoethyl]-3-methoxybenzoic acid.
| Compound Name | N-(2-chloro-4-piperazin-1-ylphenyl)-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;N-(2-chloro-4-propylphenyl)-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;4-[2-[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazol-5-yl]-2-oxoethyl]-3-methoxybenzoic acid |
|---|---|
| PubChem CID | 157346706 |
| Molecular Formula | C97H87Cl2F5N18O8 |
| Molecular Weight | 1798.78 g/mol |
| Exact Mass | 1796.63 |
| IUPAC Name | N-(2-chloro-4-piperazin-1-ylphenyl)-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;N-(2-chloro-4-propylphenyl)-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;N-[2-fluoro-4-(3-oxobutyl)phenyl]-2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-3H-pyrrole-4-carboxamide;4-[2-[2-[5-(4-fluorophenyl)-3-methylimidazol-4-yl]-1H-imidazol-5-yl]-2-oxoethyl]-3-methoxybenzoic acid |
| SMILES | CC(=O)CCc1ccc(NC(=O)C2=CN=C(c3c(-c4ccc(F)cc4)ncn3C)C2)c(F)c1.CCCc1ccc(NC(=O)C2=CN=C(c3c(-c4ccc(F)cc4)ncn3C)C2)c(Cl)c1.COc1cc(C(=O)O)ccc1CC(=O)c1cnc(-c2c(-c3ccc(F)cc3)ncn2C)[nH]1.Cn1cnc(-c2ccc(F)cc2)c1C1=NC=C(C(=O)Nc2ccc(N3CCNCC3)cc2Cl)C1 |
| InChI | InChI=1S/C25H24ClFN6O.C25H22F2N4O2.C24H22ClFN4O.C23H19FN4O4/c1-32-15-30-23(16-2-4-18(27)5-3-16)24(32)22-12-17(14-29-22)25(34)31-21-7-6-19(13-20(21)26)33-10-8-28-9-11-33;1-15(32)3-4-16-5-10-21(20(27)11-16)30-25(33)18-12-22(28-13-18)24-23(29-14-31(24)2)17-6-8-19(26)9-7-17;1-3-4-15-5-10-20(19(25)11-15)29-24(31)17-12-21(27-13-17)23-22(28-14-30(23)2)16-6-8-18(26)9-7-16;1-28-12-26-20(13-5-7-16(24)8-6-13)21(28)22-25-11-17(27-22)18(29)9-14-3-4-15(23(30)31)10-19(14)32-2/h2-7,13-15,28H,8-12H2,1H3,(H,31,34);5-11,13-14H,3-4,12H2,1-2H3,(H,30,33);5-11,13-14H,3-4,12H2,1-2H3,(H,29,31);3-8,10-12H,9H2,1-2H3,(H,25,27)(H,30,31) |
| InChIKey | BHBCAYKAAVWZLH-UHFFFAOYSA-N |
| XLogP | 17.90 |
| TPSA | 320.28 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 130 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1798.78 |
| LogP ≤ 5 | 17.90 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |