C131H116Cl5F6N25O7 — CID 159607649
[4-chloro-2-(dimethylamino)-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethanol (PubChem CID 159607649) has the molecular formula C131H116Cl5F6N25O7 and a molecular weight of 2443.79 g/mol. Its IUPAC name is [4-chloro-2-(dimethylamino)-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethanol.
| Compound Name | [4-chloro-2-(dimethylamino)-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethanol |
|---|---|
| PubChem CID | 159607649 |
| Molecular Formula | C131H116Cl5F6N25O7 |
| Molecular Weight | 2443.79 g/mol |
| Exact Mass | 2439.78 |
| IUPAC Name | [4-chloro-2-(dimethylamino)-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[4-chloro-2-[2-methoxyethyl(methyl)amino]-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[4-chloro-2-methoxy-3-[(4-pyrrol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-pyrimidin-2-ylmethanol |
| SMILES | CN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1.COCCN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.COCCN(C)c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccn2)cc1.COc1nc2ccc(C(O)(c3ncccn3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1 |
| InChI | InChI=1S/C34H32Cl2N6O2.C34H31ClF3N7O2.C33H28ClF3N6O.C30H25ClN6O2/c1-40(17-18-44-3)33-29(19-23-5-12-27(13-6-23)42-16-4-15-38-42)32(36)28-20-25(9-14-30(28)39-33)34(43,31-21-37-22-41(31)2)24-7-10-26(35)11-8-24;1-43(15-16-47-3)32-27(17-22-5-9-25(10-6-22)45-14-4-13-41-45)31(35)26-18-23(7-11-28(26)42-32)33(46,30-20-39-21-44(30)2)24-8-12-29(40-19-24)34(36,37)38;1-41(2)31-26(16-21-6-10-24(11-7-21)43-14-4-5-15-43)30(34)25-17-22(8-12-27(25)40-31)32(44,29-19-38-20-42(29)3)23-9-13-28(39-18-23)33(35,36)37;1-36-19-32-18-26(36)30(38,29-33-12-5-13-34-29)21-8-11-25-23(17-21)27(31)24(28(35-25)39-2)16-20-6-9-22(10-7-20)37-14-3-4-15-37/h4-16,20-22,43H,17-19H2,1-3H3;4-14,18-21,46H,15-17H2,1-3H3;4-15,17-20,44H,16H2,1-3H3;3-15,17-19,38H,16H2,1-2H3 |
| InChIKey | MMHAQBFLLUYQLJ-UHFFFAOYSA-N |
| XLogP | 24.45 |
| TPSA | 338.23 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 34 |
| Heavy Atoms | 174 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2443.79 |
| LogP ≤ 5 | 24.45 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 32 |