5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

C133H118F7N21O8S3 — CID 161206318

About 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile

5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (PubChem CID 161206318) has the molecular formula C133H118F7N21O8S3 and a molecular weight of 2367.73 g/mol. Its IUPAC name is 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
• PubChem CID: 161206318
• Molecular Formula: C133H118F7N21O8S3
• Molecular Weight: 2367.73 g/mol
• Exact Mass: 2365.85
• IUPAC Name: 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile
• SMILES: C=C/C=C(\C=C\C#N)c1cc(SC2CCN(S(=O)(=O)C3CC3)CC2)c2cnccc2c1.COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F.N#Cc1cc(-c2cc(NC3CCN(C(=O)Cc4cccc(F)n4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(C(=O)Cc4ccnc(F)c4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)ccc1F
• InChI: InChI=1S/C29H21F2N5O.2C28H23F2N5O.C24H26FN3O3S.C24H25N3O2S2/c30-26-3-1-18(11-22(26)15-32)21-12-19-5-8-34-17-25(19)28(14-21)35-24-6-9-36(10-7-24)29(37)20-2-4-27(31)23(13-20)16-33;29-25-2-1-19(13-22(25)16-31)21-14-20-4-7-32-17-24(20)26(15-21)34-23-5-9-35(10-6-23)28(36)12-18-3-8-33-27(30)11-18;29-25-5-4-18(12-21(25)16-31)20-13-19-6-9-32-17-24(19)26(14-20)33-22-7-10-35(11-8-22)28(36)15-23-2-1-3-27(30)34-23;1-31-24-5-2-16(13-22(24)25)18-12-17-6-9-26-15-21(17)23(14-18)27-19-7-10-28(11-8-19)32(29,30)20-3-4-20;1-2-4-18(5-3-11-25)20-15-19-8-12-26-17-23(19)24(16-20)30-21-9-13-27(14-10-21)31(28,29)22-6-7-22/h1-5,8,11-14,17,24,35H,6-7,9-10H2;1-4,7-8,11,13-15,17,23,34H,5-6,9-10,12H2;1-6,9,12-14,17,22,33H,7-8,10-11,15H2;2,5-6,9,12-15,19-20,27H,3-4,7-8,10-11H2,1H3;2-5,8,12,15-17,21-22H,1,6-7,9-10,13-14H2/b;;;;5-3+,18-4+
• InChIKey: UVQJADCTKMSGCY-ZCPOPMASSA-N
• XLogP: 25.18
• TPSA: 402.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 27
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2367.73
LogP ≤ 5	25.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

The IUPAC name of 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile (CID 161206318) is 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile.

What is the SMILES notation for 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

The canonical SMILES for 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is C=C/C=C(\C=C\C#N)c1cc(SC2CCN(S(=O)(=O)C3CC3)CC2)c2cnccc2c1.COc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F.N#Cc1cc(-c2cc(NC3CCN(C(=O)Cc4cccc(F)n4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(-c2cc(NC3CCN(C(=O)Cc4ccnc(F)c4)CC3)c3cnccc3c2)ccc1F.N#Cc1cc(C(=O)N2CCC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)CC2)ccc1F.

What is the InChIKey of 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

The InChIKey is UVQJADCTKMSGCY-ZCPOPMASSA-N. The full InChI is InChI=1S/C29H21F2N5O.2C28H23F2N5O.C24H26FN3O3S.C24H25N3O2S2/c30-26-3-1-18(11-22(26)15-32)21-12-19-5-8-34-17-25(19)28(14-21)35-24-6-9-36(10-7-24)29(37)20-2-4-27(31)23(13-20)16-33;29-25-2-1-19(13-22(25)16-31)21-14-20-4-7-32-17-24(20)26(15-21)34-23-5-9-35(10-6-23)28(36)12-18-3-8-33-27(30)11-18;29-25-5-4-18(12-21(25)16-31)20-13-19-6-9-32-17-24(19)26(14-20)33-22-7-10-35(11-8-22)28(36)15-23-2-1-3-27(30)34-23;1-31-24-5-2-16(13-22(24)25)18-12-17-6-9-26-15-21(17)23(14-18)27-19-7-10-28(11-8-19)32(29,30)20-3-4-20;1-2-4-18(5-3-11-25)20-15-19-8-12-26-17-23(19)24(16-20)30-21-9-13-27(14-10-21)31(28,29)22-6-7-22/h1-5,8,11-14,17,24,35H,6-7,9-10H2;1-4,7-8,11,13-15,17,23,34H,5-6,9-10,12H2;1-6,9,12-14,17,22,33H,7-8,10-11,15H2;2,5-6,9,12-15,19-20,27H,3-4,7-8,10-11H2,1H3;2-5,8,12,15-17,21-22H,1,6-7,9-10,13-14H2/b;;;;5-3+,18-4+.

What are the key properties of 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile?

5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile has a molecular weight of 2367.73 g/mol, XLogP of 25.18, 27 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[8-[[1-(3-cyano-4-fluorobenzoyl)piperidin-4-yl]amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(3-fluoro-4-methoxyphenyl)isoquinolin-8-amine;(2E,4E)-4-[8-(1-cyclopropylsulfonylpiperidin-4-yl)sulfanylisoquinolin-6-yl]hepta-2,4,6-trienenitrile;2-fluoro-5-[8-[[1-[2-(2-fluoro-4-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile;2-fluoro-5-[8-[[1-[2-(6-fluoro-2-pyridinyl)acetyl]piperidin-4-yl]amino]isoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 161206318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).