4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile

C115H123F3N24O11S5 — CID 160645769

About 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile

4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile (PubChem CID 160645769) has the molecular formula C115H123F3N24O11S5 and a molecular weight of 2234.73 g/mol. Its IUPAC name is 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
• PubChem CID: 160645769
• Molecular Formula: C115H123F3N24O11S5
• Molecular Weight: 2234.73 g/mol
• Exact Mass: 2232.84
• IUPAC Name: 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile
• SMILES: CCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C#N)c3)cc3ccncc23)CC1.CN(C)S(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CN1CCN(S(=O)(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)CC1.COc1cc(C#N)cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.Cc1cnc(F)c(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1
• InChI: InChI=1S/C26H29FN6O2S.C23H24FN5O2S.C23H24N4O3S.C22H23N5O2S.C21H23FN4O2S/c1-31-10-12-33(13-11-31)36(34,35)32-8-5-23(6-9-32)30-26-16-21(15-20-4-7-29-18-24(20)26)19-2-3-25(27)22(14-19)17-28;1-28(2)32(30,31)29-9-6-20(7-10-29)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25;1-30-21-10-16(14-24)9-18(12-21)19-11-17-3-6-25-15-22(17)23(13-19)26-20-4-7-27(8-5-20)31(2,28)29;1-2-30(28,29)27-9-5-19(6-10-27)26-22-13-18(11-17-3-7-24-15-21(17)22)16-4-8-25-20(12-16)14-23;1-14-9-18(21(22)24-12-14)16-10-15-3-6-23-13-19(15)20(11-16)25-17-4-7-26(8-5-17)29(2,27)28/h2-4,7,14-16,18,23,30H,5-6,8-13H2,1H3;3-5,8,11-13,15,20,27H,6-7,9-10H2,1-2H3;3,6,9-13,15,20,26H,4-5,7-8H2,1-2H3;3-4,7-8,11-13,15,19,26H,2,5-6,9-10H2,1H3;3,6,9-13,17,25H,4-5,7-8H2,1-2H3
• InChIKey: RJTNFVXATOPTFU-UHFFFAOYSA-N
• XLogP: 17.47
• TPSA: 451.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2234.73
LogP ≤ 5	17.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?

The IUPAC name of 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile (CID 160645769) is 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile.

What is the SMILES notation for 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?

The canonical SMILES for 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile is CCS(=O)(=O)N1CCC(Nc2cc(-c3ccnc(C#N)c3)cc3ccncc23)CC1.CN(C)S(=O)(=O)N1CCC(Nc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)CC1.CN1CCN(S(=O)(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)CC1.COc1cc(C#N)cc(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.Cc1cnc(F)c(-c2cc(NC3CCN(S(C)(=O)=O)CC3)c3cnccc3c2)c1.

What is the InChIKey of 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?

The InChIKey is RJTNFVXATOPTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN6O2S.C23H24FN5O2S.C23H24N4O3S.C22H23N5O2S.C21H23FN4O2S/c1-31-10-12-33(13-11-31)36(34,35)32-8-5-23(6-9-32)30-26-16-21(15-20-4-7-29-18-24(20)26)19-2-3-25(27)22(14-19)17-28;1-28(2)32(30,31)29-9-6-20(7-10-29)27-23-13-18(12-17-5-8-26-15-21(17)23)16-3-4-22(24)19(11-16)14-25;1-30-21-10-16(14-24)9-18(12-21)19-11-17-3-6-25-15-22(17)23(13-19)26-20-4-7-27(8-5-20)31(2,28)29;1-2-30(28,29)27-9-5-19(6-10-27)26-22-13-18(11-17-3-7-24-15-21(17)22)16-4-8-25-20(12-16)14-23;1-14-9-18(21(22)24-12-14)16-10-15-3-6-23-13-19(15)20(11-16)25-17-4-7-26(8-5-17)29(2,27)28/h2-4,7,14-16,18,23,30H,5-6,8-13H2,1H3;3-5,8,11-13,15,20,27H,6-7,9-10H2,1-2H3;3,6,9-13,15,20,26H,4-5,7-8H2,1-2H3;3-4,7-8,11-13,15,19,26H,2,5-6,9-10H2,1H3;3,6,9-13,17,25H,4-5,7-8H2,1-2H3.

What are the key properties of 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile?

4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2234.73 g/mol, XLogP of 17.47, 24 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]-N,N-dimethylpiperidine-1-sulfonamide;4-[8-[(1-ethylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]pyridine-2-carbonitrile;2-fluoro-5-[8-[[1-(4-methylpiperazin-1-yl)sulfonylpiperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;6-(2-fluoro-5-methyl-3-pyridinyl)-N-(1-methylsulfonylpiperidin-4-yl)isoquinolin-8-amine;3-methoxy-5-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 160645769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).