C111H101ClF3N17O11S2 — CID 159026240
(4R)-4-[(1R)-1-[7-[4-(1-aminocyclopropyl)-3-chlorophenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(5-methoxy-2-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[1-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 159026240) has the molecular formula C111H101ClF3N17O11S2 and a molecular weight of 2005.72 g/mol. Its IUPAC name is (4R)-4-[(1R)-1-[7-[4-(1-aminocyclopropyl)-3-chlorophenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(5-methoxy-2-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[1-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.
| Compound Name | (4R)-4-[(1R)-1-[7-[4-(1-aminocyclopropyl)-3-chlorophenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(5-methoxy-2-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[1-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one |
|---|---|
| PubChem CID | 159026240 |
| Molecular Formula | C111H101ClF3N17O11S2 |
| Molecular Weight | 2005.72 g/mol |
| Exact Mass | 2003.69 |
| IUPAC Name | (4R)-4-[(1R)-1-[7-[4-(1-aminocyclopropyl)-3-chlorophenyl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(5-methoxy-2-pyridinyl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;(4R)-4-[(1R)-1-[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxyethyl]pyrrolidin-2-one;2-[[7-(2-methyl-1,3-benzothiazol-6-yl)quinolin-5-yl]oxymethyl]pyridine-3-carboxamide;(4R)-4-[(1R)-1-[7-[1-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one |
| SMILES | COc1ccc(-c2cc(O[C@H](C)[C@H]3CNC(=O)C3)c3cccnc3c2)nc1.C[C@@H](Oc1cc(-c2ccc(C3(N)CC3)c(Cl)c2)cc2ncccc12)[C@H]1CNC(=O)C1.C[C@@H](Oc1cc(-c2cnn(C(F)(F)F)c2)cc2ncccc12)[C@H]1CNC(=O)C1.Cc1nc2ccc(-c3cc(OCc4ncccc4C(N)=O)c4cccnc4c3)cc2s1.Cc1nc2ccc(-c3cc(O[C@H](C)[C@H]4CNC(=O)C4)c4cccnc4c3)cc2s1 |
| InChI | InChI=1S/C24H24ClN3O2.C24H18N4O2S.C23H21N3O2S.C21H21N3O3.C19H17F3N4O2/c1-14(17-12-23(29)28-13-17)30-22-11-16(10-21-18(22)3-2-8-27-21)15-4-5-19(20(25)9-15)24(26)6-7-24;1-14-28-19-7-6-15(12-23(19)31-14)16-10-20-17(4-2-8-26-20)22(11-16)30-13-21-18(24(25)29)5-3-9-27-21;1-13(17-11-23(27)25-12-17)28-21-9-16(8-20-18(21)4-3-7-24-20)15-5-6-19-22(10-15)29-14(2)26-19;1-13(15-10-21(25)24-11-15)27-20-9-14(8-19-17(20)4-3-7-22-19)18-6-5-16(26-2)12-23-18;1-11(13-7-18(27)24-8-13)28-17-6-12(5-16-15(17)3-2-4-23-16)14-9-25-26(10-14)19(20,21)22/h2-5,8-11,14,17H,6-7,12-13,26H2,1H3,(H,28,29);2-12H,13H2,1H3,(H2,25,29);3-10,13,17H,11-12H2,1-2H3,(H,25,27);3-9,12-13,15H,10-11H2,1-2H3,(H,24,25);2-6,9-11,13H,7-8H2,1H3,(H,24,27)/t14-,17-;;13-,17-;13-,15-;11-,13-/m1.111/s1 |
| InChIKey | JUHVEZXMOBMEFN-BANYSNHDSA-N |
| XLogP | 20.71 |
| TPSA | 374.72 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 145 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2005.72 |
| LogP ≤ 5 | 20.71 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |