C115H116F7N19O11S5 — CID 159447389
N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]methanesulfonamide;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine;2-fluoro-5-[8-[(1-propylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile (PubChem CID 159447389) has the molecular formula C115H116F7N19O11S5 and a molecular weight of 2233.64 g/mol. Its IUPAC name is N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]methanesulfonamide;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine;2-fluoro-5-[8-[(1-propylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile.
| Compound Name | N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]methanesulfonamide;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine;2-fluoro-5-[8-[(1-propylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile |
|---|---|
| PubChem CID | 159447389 |
| Molecular Formula | C115H116F7N19O11S5 |
| Molecular Weight | 2233.64 g/mol |
| Exact Mass | 2231.76 |
| IUPAC Name | N-[4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]cyclohexyl]methanesulfonamide;N-(1-ethylsulfonylpiperidin-4-yl)-6-(3-fluoro-5-methoxyphenyl)isoquinolin-8-amine;2-fluoro-5-[8-[(1-propylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-(2,2,2-trifluoroethylsulfonyl)piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;4-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile |
| SMILES | CCCS(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CCS(=O)(=O)N1CCC(Nc2cc(-c3cc(F)cc(OC)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C#N)cc3)cc3ccncc23)CC1.CS(=O)(=O)NC1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.N#Cc1cc(-c2cc(NC3CCN(S(=O)(=O)CC(F)(F)F)CC3)c3cnccc3c2)ccc1F |
| InChI | InChI=1S/C24H25FN4O2S.C23H20F4N4O2S.C23H23FN4O2S.C23H26FN3O3S.C22H22N4O2S/c1-2-11-32(30,31)29-9-6-21(7-10-29)28-24-14-19(13-18-5-8-27-16-22(18)24)17-3-4-23(25)20(12-17)15-26;24-21-2-1-15(9-18(21)12-28)17-10-16-3-6-29-13-20(16)22(11-17)30-19-4-7-31(8-5-19)34(32,33)14-23(25,26)27;1-31(29,30)28-20-5-3-19(4-6-20)27-23-12-17(11-16-8-9-26-14-21(16)23)15-2-7-22(24)18(10-15)13-25;1-3-31(28,29)27-8-5-20(6-9-27)26-23-13-17(10-16-4-7-25-15-22(16)23)18-11-19(24)14-21(12-18)30-2;1-29(27,28)26-10-7-20(8-11-26)25-22-13-19(12-18-6-9-24-15-21(18)22)17-4-2-16(14-23)3-5-17/h3-5,8,12-14,16,21,28H,2,6-7,9-11H2,1H3;1-3,6,9-11,13,19,30H,4-5,7-8,14H2;2,7-12,14,19-20,27-28H,3-6H2,1H3;4,7,10-15,20,26H,3,5-6,8-9H2,1-2H3;2-6,9,12-13,15,20,25H,7-8,10-11H2,1H3 |
| InChIKey | LSXUQIPTUPAPIP-UHFFFAOYSA-N |
| XLogP | 21.28 |
| TPSA | 424.68 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2233.64 |
| LogP ≤ 5 | 21.28 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 25 |