C124H103Cl5F6N22O9 — CID 157234037
[4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile (PubChem CID 157234037) has the molecular formula C124H103Cl5F6N22O9 and a molecular weight of 2336.59 g/mol. Its IUPAC name is [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile.
| Compound Name | [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile |
|---|---|
| PubChem CID | 157234037 |
| Molecular Formula | C124H103Cl5F6N22O9 |
| Molecular Weight | 2336.59 g/mol |
| Exact Mass | 2332.66 |
| IUPAC Name | [4-chloro-3-(4-chlorophenoxy)-2-(3-propan-2-yloxyazetidin-1-yl)quinolin-6-yl]-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methanol;4-[4-chloro-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]-2-(2-methylideneazetidin-1-yl)quinolin-3-yl]oxybenzonitrile;4-[4-chloro-6-[hydroxy-(3-methylimidazol-4-yl)-[6-(trifluoromethyl)-3-pyridinyl]methyl]-2-pyrrolidin-1-ylquinolin-3-yl]oxybenzonitrile;2-(diethylamino)-6-[hydroxy-(3-methylimidazol-4-yl)-pyridin-2-ylmethyl]-3-phenoxyquinoline-4-carbonitrile |
| SMILES | C=C1CCN1c1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1Oc1ccc(C#N)cc1.CC(C)OC1CN(c2nc3ccc(C(O)(c4ccc(C(F)(F)F)nc4)c4cncn4C)cc3c(Cl)c2Oc2ccc(Cl)cc2)C1.CCN(CC)c1nc2ccc(C(O)(c3ccccn3)c3cncn3C)cc2c(C#N)c1Oc1ccccc1.Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(N3CCCC3)c(Oc3ccc(C#N)cc3)c(Cl)c2c1 |
| InChI | InChI=1S/C32H28Cl2F3N5O3.C31H23Cl2N5O2.C31H24ClF3N6O2.C30H28N6O2/c1-18(2)44-23-15-42(16-23)30-29(45-22-8-6-21(33)7-9-22)28(34)24-12-19(4-10-25(24)40-30)31(43,27-14-38-17-41(27)3)20-5-11-26(39-13-20)32(35,36)37;1-19-13-14-38(19)30-29(40-24-10-3-20(16-34)4-11-24)28(33)25-15-22(7-12-26(25)36-30)31(39,27-17-35-18-37(27)2)21-5-8-23(32)9-6-21;1-40-18-37-17-26(40)30(42,21-7-11-25(38-16-21)31(33,34)35)20-6-10-24-23(14-20)27(32)28(29(39-24)41-12-2-3-13-41)43-22-8-4-19(15-36)5-9-22;1-4-36(5-2)29-28(38-22-11-7-6-8-12-22)24(18-31)23-17-21(14-15-25(23)34-29)30(37,26-13-9-10-16-33-26)27-19-32-20-35(27)3/h4-14,17-18,23,43H,15-16H2,1-3H3;3-12,15,17-18,39H,1,13-14H2,2H3;4-11,14,16-18,42H,2-3,12-13H2,1H3;6-17,19-20,37H,4-5H2,1-3H3 |
| InChIKey | AUKVKCOYKXRAAC-UHFFFAOYSA-N |
| XLogP | 26.07 |
| TPSA | 372.91 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2336.59 |
| LogP ≤ 5 | 26.07 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 31 |