C136H118Cl5F9N26O4 — CID 159399126
[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[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-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol (PubChem CID 159399126) has the molecular formula C136H118Cl5F9N26O4 and a molecular weight of 2528.86 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[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-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol.
| Compound Name | [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[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-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
|---|---|
| PubChem CID | 159399126 |
| Molecular Formula | C136H118Cl5F9N26O4 |
| Molecular Weight | 2528.86 g/mol |
| Exact Mass | 2524.81 |
| IUPAC Name | [2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2-(azetidin-1-yl)-4-chloro-8-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;[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-(3-ethylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol |
| SMILES | CCC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccc(-n3cccn3)cc2)C1.CN(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(Cl)c1Cc1ccc(-n2cccc2)cc1.Cc1cc(C(O)(c2ccc(C(F)(F)F)nc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(N3CCC3)nc12.Cc1cc(C(O)(c2ccc(Cl)cc2)c2cncn2C)cc2c(Cl)c(Cc3ccc(-n4cccn4)cc3)c(N3CCC3)nc12 |
| InChI | InChI=1S/C35H31ClF3N7O.C34H30Cl2N6O.C34H29ClF3N7O.C33H28ClF3N6O/c1-3-22-19-45(20-22)33-28(15-23-5-9-26(10-6-23)46-14-4-13-42-46)32(36)27-16-24(7-11-29(27)43-33)34(47,31-18-40-21-44(31)2)25-8-12-30(41-17-25)35(37,38)39;1-22-17-25(34(43,30-20-37-21-40(30)2)24-7-9-26(35)10-8-24)19-28-31(36)29(33(39-32(22)28)41-14-4-15-41)18-23-5-11-27(12-6-23)42-16-3-13-38-42;1-21-15-24(33(46,29-19-39-20-43(29)2)23-7-10-28(40-18-23)34(36,37)38)17-26-30(35)27(32(42-31(21)26)44-12-4-13-44)16-22-5-8-25(9-6-22)45-14-3-11-41-45;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/h4-14,16-18,21-22,47H,3,15,19-20H2,1-2H3;3,5-13,16-17,19-21,43H,4,14-15,18H2,1-2H3;3,5-11,14-15,17-20,46H,4,12-13,16H2,1-2H3;4-15,17-20,44H,16H2,1-3H3 |
| InChIKey | LNCPXRLAYAMJBG-UHFFFAOYSA-N |
| XLogP | 27.18 |
| TPSA | 313.78 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 180 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2528.86 |
| LogP ≤ 5 | 27.18 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 30 |