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

C115H116F7N19O11S5 — CID 159447389

IUPACN-[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
SMILESCCCS(=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
InChIInChI=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
InChIKeyLSXUQIPTUPAPIP-UHFFFAOYSA-N
MW2233.64 g/mol
LogP21.28
Rot. Bonds26

About 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

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.

Molecular Properties

Compound NameN-[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 CID159447389
Molecular FormulaC115H116F7N19O11S5
Molecular Weight2233.64 g/mol
Exact Mass2231.76
IUPAC NameN-[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
SMILESCCCS(=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
InChIInChI=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
InChIKeyLSXUQIPTUPAPIP-UHFFFAOYSA-N
XLogP21.28
TPSA424.68 Ų
H-Bond Donors6
H-Bond Acceptors25
Rotatable Bonds26
Heavy Atoms157
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002233.64
LogP ≤ 521.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1025

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 159447389) 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is LSXUQIPTUPAPIP-UHFFFAOYSA-N. The full InChI is 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.
What are the key properties of 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?
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 has a molecular weight of 2233.64 g/mol, XLogP of 21.28, 26 rotatable bonds, 6 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159447389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).