C119H134F2N24O10S5 — CID 159592666
6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine (PubChem CID 159592666) has the molecular formula C119H134F2N24O10S5 and a molecular weight of 2258.87 g/mol. Its IUPAC name is 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine.
| Compound Name | 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine |
|---|---|
| PubChem CID | 159592666 |
| Molecular Formula | C119H134F2N24O10S5 |
| Molecular Weight | 2258.87 g/mol |
| Exact Mass | 2256.93 |
| IUPAC Name | 6-[6-(difluoromethyl)-3-pyridinyl]-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1,3-dimethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-ethylsulfonylpiperidin-4-yl)isoquinolin-8-amine;6-(1-ethylindazol-5-yl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine |
| SMILES | CCS(=O)(=O)N1CCC(Nc2cc(-c3ccc4c(c3)c(C)nn4C)cc3ccncc23)CC1.CCn1ncc2cc(-c3cc(NC4CCN(S(=O)(=O)CC)CC4)c4cnccc4c3)ccc21.CCn1ncc2cc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)ccc21.CS(=O)(=O)N1CCC(Nc2cc(-c3ccc(C(F)F)nc3)cc3ccncc23)CC1.Cc1nn(C)c2ccc(-c3cc(NC4CCN(S(C)(=O)=O)CC4)c4cnccc4c3)cc12 |
| InChI | InChI=1S/2C25H29N5O2S.2C24H27N5O2S.C21H22F2N4O2S/c1-4-33(31,32)30-11-8-21(9-12-30)27-24-15-20(13-19-7-10-26-16-23(19)24)18-5-6-25-22(14-18)17(2)28-29(25)3;1-3-30-25-6-5-18(13-21(25)16-27-30)20-14-19-7-10-26-17-23(19)24(15-20)28-22-8-11-29(12-9-22)33(31,32)4-2;1-16-21-13-17(4-5-24(21)28(2)27-16)19-12-18-6-9-25-15-22(18)23(14-19)26-20-7-10-29(11-8-20)32(3,30)31;1-3-29-24-5-4-17(12-20(24)15-26-29)19-13-18-6-9-25-16-22(18)23(14-19)27-21-7-10-28(11-8-21)32(2,30)31;1-30(28,29)27-8-5-17(6-9-27)26-20-11-16(10-14-4-7-24-13-18(14)20)15-2-3-19(21(22)23)25-12-15/h5-7,10,13-16,21,27H,4,8-9,11-12H2,1-3H3;5-7,10,13-17,22,28H,3-4,8-9,11-12H2,1-2H3;4-6,9,12-15,20,26H,7-8,10-11H2,1-3H3;4-6,9,12-16,21,27H,3,7-8,10-11H2,1-2H3;2-4,7,10-13,17,21,26H,5-6,8-9H2,1H3 |
| InChIKey | MKKYRVQLTLLROG-UHFFFAOYSA-N |
| XLogP | 20.93 |
| TPSA | 395.67 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 160 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2258.87 |
| LogP ≤ 5 | 20.93 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 29 |