4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile

C142H142F4N24O11S4 — CID 159393730

About 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile

4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile (PubChem CID 159393730) has the molecular formula C142H142F4N24O11S4 and a molecular weight of 2565.11 g/mol. Its IUPAC name is 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile.

Molecular Properties

• Compound Name: 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile
• PubChem CID: 159393730
• Molecular Formula: C142H142F4N24O11S4
• Molecular Weight: 2565.11 g/mol
• Exact Mass: 2563.01
• IUPAC Name: 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile
• SMILES: CC(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(F)c3)cc3ccncc23)CC1.COCC(=O)N1CCC(Nc2cc(-c3cccc(CCC#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(CNc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(CCC#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCCC(CNc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.N#Cc1cc(-c2cc(NCC3CCN(S(=O)(=O)C4CC4)C3)c3cnccc3c2)ccc1F
• InChI: InChI=1S/C26H28N4O2.C24H23FN4O2S.C24H26N4O2S.C23H23FN4O2S.C23H21FN4O.C22H21FN4O2S/c1-32-18-26(31)30-12-8-23(9-13-30)29-25-16-22(15-21-7-11-28-17-24(21)25)20-6-2-4-19(14-20)5-3-10-27;25-23-4-1-17(9-20(23)12-26)19-10-18-5-7-27-14-22(18)24(11-19)28-13-16-6-8-29(15-16)32(30,31)21-2-3-21;1-31(29,30)28-12-8-22(9-13-28)27-24-16-21(15-20-7-11-26-17-23(20)24)19-6-2-4-18(14-19)5-3-10-25;1-31(29,30)28-8-2-3-16(15-28)13-27-23-11-19(10-18-6-7-26-14-21(18)23)17-4-5-22(24)20(9-17)12-25;1-15(29)28-8-5-20(6-9-28)27-23-12-19(10-17-4-7-26-14-21(17)23)16-2-3-18(13-25)22(24)11-16;1-30(28,29)27-7-5-15(14-27)12-26-22-10-18(9-17-4-6-25-13-20(17)22)16-2-3-21(23)19(8-16)11-24/h2,4,6-7,11,14-17,23,29H,3,5,8-9,12-13,18H2,1H3;1,4-5,7,9-11,14,16,21,28H,2-3,6,8,13,15H2;2,4,6-7,11,14-17,22,27H,3,5,8-9,12-13H2,1H3;4-7,9-11,14,16,27H,2-3,8,13,15H2,1H3;2-4,7,10-12,14,20,27H,5-6,8-9H2,1H3;2-4,6,8-10,13,15,26H,5,7,12,14H2,1H3
• InChIKey: LMLHKSRCAQYJGR-UHFFFAOYSA-N
• XLogP: 24.68
• TPSA: 491.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 29
• Rotatable Bonds: 32
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2565.11
LogP ≤ 5	24.68
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile?

The IUPAC name of 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile (CID 159393730) is 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile.

What is the SMILES notation for 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile?

The canonical SMILES for 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile is CC(=O)N1CCC(Nc2cc(-c3ccc(C#N)c(F)c3)cc3ccncc23)CC1.COCC(=O)N1CCC(Nc2cc(-c3cccc(CCC#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCC(CNc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.CS(=O)(=O)N1CCC(Nc2cc(-c3cccc(CCC#N)c3)cc3ccncc23)CC1.CS(=O)(=O)N1CCCC(CNc2cc(-c3ccc(F)c(C#N)c3)cc3ccncc23)C1.N#Cc1cc(-c2cc(NCC3CCN(S(=O)(=O)C4CC4)C3)c3cnccc3c2)ccc1F.

What is the InChIKey of 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile?

The InChIKey is LMLHKSRCAQYJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O2.C24H23FN4O2S.C24H26N4O2S.C23H23FN4O2S.C23H21FN4O.C22H21FN4O2S/c1-32-18-26(31)30-12-8-23(9-13-30)29-25-16-22(15-21-7-11-28-17-24(21)25)20-6-2-4-19(14-20)5-3-10-27;25-23-4-1-17(9-20(23)12-26)19-10-18-5-7-27-14-22(18)24(11-19)28-13-16-6-8-29(15-16)32(30,31)21-2-3-21;1-31(29,30)28-12-8-22(9-13-28)27-24-16-21(15-20-7-11-26-17-23(20)24)19-6-2-4-18(14-19)5-3-10-25;1-31(29,30)28-8-2-3-16(15-28)13-27-23-11-19(10-18-6-7-26-14-21(18)23)17-4-5-22(24)20(9-17)12-25;1-15(29)28-8-5-20(6-9-28)27-23-12-19(10-17-4-7-26-14-21(17)23)16-2-3-18(13-25)22(24)11-16;1-30(28,29)27-7-5-15(14-27)12-26-22-10-18(9-17-4-6-25-13-20(17)22)16-2-3-21(23)19(8-16)11-24/h2,4,6-7,11,14-17,23,29H,3,5,8-9,12-13,18H2,1H3;1,4-5,7,9-11,14,16,21,28H,2-3,6,8,13,15H2;2,4,6-7,11,14-17,22,27H,3,5,8-9,12-13H2,1H3;4-7,9-11,14,16,27H,2-3,8,13,15H2,1H3;2-4,7,10-12,14,20,27H,5-6,8-9H2,1H3;2-4,6,8-10,13,15,26H,5,7,12,14H2,1H3.

What are the key properties of 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile?

4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile has a molecular weight of 2565.11 g/mol, XLogP of 24.68, 32 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(1-acetylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;5-[8-[(1-cyclopropylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]-2-fluorobenzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpiperidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[(1-methylsulfonylpyrrolidin-3-yl)methylamino]isoquinolin-6-yl]benzonitrile;3-[3-[8-[[1-(2-methoxyacetyl)piperidin-4-yl]amino]isoquinolin-6-yl]phenyl]propanenitrile;3-[3-[8-[(1-methylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]phenyl]propanenitrile is sourced from PubChem (CID 159393730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).