C136H121Cl4F9N28O6 — CID 157375050
[2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-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;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol (PubChem CID 157375050) has the molecular formula C136H121Cl4F9N28O6 and a molecular weight of 2556.45 g/mol. Its IUPAC name is [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-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;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol.
| Compound Name | [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-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;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol |
|---|---|
| PubChem CID | 157375050 |
| Molecular Formula | C136H121Cl4F9N28O6 |
| Molecular Weight | 2556.45 g/mol |
| Exact Mass | 2552.86 |
| IUPAC Name | [2-(azetidin-1-yl)-4-chloro-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(4-chlorophenyl)-(3-methylimidazol-4-yl)methanol;[2,4-bis[methoxy(methyl)amino]-3-[(4-pyrazol-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;[4-chloro-2-(3-methylazetidin-1-yl)-3-[(4-pyrazol-1-ylphenyl)methyl]quinolin-6-yl]-(3-methylimidazol-4-yl)-[5-(trifluoromethyl)-2-pyridinyl]methanol |
| SMILES | CC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)cn4)c4cncn4C)cc3c(Cl)c2Cc2ccc(-n3cccn3)cc2)C1.CCC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Cc2ccc(-n3cccn3)cc2)C1.CON(C)c1nc2ccc(C(O)(c3ccc(C(F)(F)F)nc3)c3cncn3C)cc2c(N(C)OC)c1Cc1ccc(-n2cccn2)cc1.Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(N3CCC3)c(Cc3ccc(-n4cccn4)cc3)c(Cl)c2c1 |
| InChI | InChI=1S/C35H31ClF3N7O.C34H29ClF3N7O.C34H33F3N8O3.C33H28Cl2N6O/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;1-21-18-44(19-21)32-27(14-22-4-8-25(9-5-22)45-13-3-12-41-45)31(35)26-15-23(6-10-28(26)42-32)33(46,30-17-39-20-43(30)2)29-11-7-24(16-40-29)34(36,37)38;1-42-21-38-20-30(42)33(46,24-10-14-29(39-19-24)34(35,36)37)23-9-13-28-26(18-23)31(43(2)47-4)27(32(41-28)44(3)48-5)17-22-7-11-25(12-8-22)45-16-6-15-40-45;1-39-21-36-20-30(39)33(42,23-6-9-25(34)10-7-23)24-8-13-29-27(19-24)31(35)28(32(38-29)40-15-3-16-40)18-22-4-11-26(12-5-22)41-17-2-14-37-41/h4-14,16-18,21-22,47H,3,15,19-20H2,1-2H3;3-13,15-17,20-21,46H,14,18-19H2,1-2H3;6-16,18-21,46H,17H2,1-5H3;2,4-14,17,19-21,42H,3,15-16,18H2,1H3 |
| InChIKey | BKFNEUNSFDJDDR-UHFFFAOYSA-N |
| XLogP | 25.48 |
| TPSA | 348.37 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 183 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2556.45 |
| LogP ≤ 5 | 25.48 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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