5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile

C123H113F2N21O11S3 — CID 161313868

About 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile

5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (PubChem CID 161313868) has the molecular formula C123H113F2N21O11S3 and a molecular weight of 2195.59 g/mol. Its IUPAC name is 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
• PubChem CID: 161313868
• Molecular Formula: C123H113F2N21O11S3
• Molecular Weight: 2195.59 g/mol
• Exact Mass: 2193.81
• IUPAC Name: 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile
• SMILES: C/C=C\C(C#N)=C/Cc1cc(NC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2cnccc2c1.CC(C)(CO)C(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F.N#Cc1ccc(C(=O)N2CC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)C2)cn1.O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccoc3)cc3ccncc23)CC1
• InChI: InChI=1S/C28H27N5O2S.C26H17FN6O.C24H23FN4O2S.C24H23N3O3.C21H23N3O3S/c1-2-3-21(18-29)4-5-23-16-24-10-13-31-20-27(24)28(17-23)32-25-11-14-33(15-12-25)36(34,35)26-8-6-22(19-30)7-9-26;27-24-4-2-16(7-20(24)10-28)19-8-17-5-6-30-13-23(17)25(9-19)32-22-14-33(15-22)26(34)18-1-3-21(11-29)31-12-18;25-23-12-16(1-2-18(23)14-26)19-11-17-5-8-27-15-22(17)24(13-19)28-20-6-9-29(10-7-20)32(30,31)21-3-4-21;1-24(2,15-28)23(29)27-13-20(14-27)30-22-10-19(9-18-6-7-26-12-21(18)22)17-5-3-4-16(8-17)11-25;25-28(26,19-1-2-19)24-8-4-18(5-9-24)23-21-12-17(16-6-10-27-14-16)11-15-3-7-22-13-20(15)21/h2-4,6-10,13,16-17,20,25,32H,5,11-12,14-15H2,1H3;1-9,12-13,22,32H,14-15H2;1-2,5,8,11-13,15,20-21,28H,3-4,6-7,9-10H2;3-10,12,20,28H,13-15H2,1-2H3;3,6-7,10-14,18-19,23H,1-2,4-5,8-9H2/b3-2-,21-4+
• InChIKey: VJFYXDUYRVFGMX-OIKDLVRJSA-N
• XLogP: 20.58
• TPSA: 463.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 26
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2195.59
LogP ≤ 5	20.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?

The IUPAC name of 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile (CID 161313868) is 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile.

What is the SMILES notation for 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?

The canonical SMILES for 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is C/C=C\C(C#N)=C/Cc1cc(NC2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)c2cnccc2c1.CC(C)(CO)C(=O)N1CC(Oc2cc(-c3cccc(C#N)c3)cc3ccncc23)C1.N#Cc1ccc(-c2cc(NC3CCN(S(=O)(=O)C4CC4)CC3)c3cnccc3c2)cc1F.N#Cc1ccc(C(=O)N2CC(Nc3cc(-c4ccc(F)c(C#N)c4)cc4ccncc34)C2)cn1.O=S(=O)(C1CC1)N1CCC(Nc2cc(-c3ccoc3)cc3ccncc23)CC1.

What is the InChIKey of 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?

The InChIKey is VJFYXDUYRVFGMX-OIKDLVRJSA-N. The full InChI is InChI=1S/C28H27N5O2S.C26H17FN6O.C24H23FN4O2S.C24H23N3O3.C21H23N3O3S/c1-2-3-21(18-29)4-5-23-16-24-10-13-31-20-27(24)28(17-23)32-25-11-14-33(15-12-25)36(34,35)26-8-6-22(19-30)7-9-26;27-24-4-2-16(7-20(24)10-28)19-8-17-5-6-30-13-23(17)25(9-19)32-22-14-33(15-22)26(34)18-1-3-21(11-29)31-12-18;25-23-12-16(1-2-18(23)14-26)19-11-17-5-8-27-15-22(17)24(13-19)28-20-6-9-29(10-7-20)32(30,31)21-3-4-21;1-24(2,15-28)23(29)27-13-20(14-27)30-22-10-19(9-18-6-7-26-12-21(18)22)17-5-3-4-16(8-17)11-25;25-28(26,19-1-2-19)24-8-4-18(5-9-24)23-21-12-17(16-6-10-27-14-16)11-15-3-7-22-13-20(15)21/h2-4,6-10,13,16-17,20,25,32H,5,11-12,14-15H2,1H3;1-9,12-13,22,32H,14-15H2;1-2,5,8,11-13,15,20-21,28H,3-4,6-7,9-10H2;3-10,12,20,28H,13-15H2,1-2H3;3,6-7,10-14,18-19,23H,1-2,4-5,8-9H2/b3-2-,21-4+;;;;.

What are the key properties of 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile?

5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile has a molecular weight of 2195.59 g/mol, XLogP of 20.58, 26 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[[6-(3-cyano-4-fluorophenyl)isoquinolin-8-yl]amino]azetidine-1-carbonyl]pyridine-2-carbonitrile;4-[4-[[6-[(2E,4Z)-3-cyanohexa-2,4-dienyl]isoquinolin-8-yl]amino]piperidin-1-yl]sulfonylbenzonitrile;4-[8-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]isoquinolin-6-yl]-2-fluorobenzonitrile;N-(1-cyclopropylsulfonylpiperidin-4-yl)-6-(furan-3-yl)isoquinolin-8-amine;3-[8-[1-(3-hydroxy-2,2-dimethylpropanoyl)azetidin-3-yl]oxyisoquinolin-6-yl]benzonitrile is sourced from PubChem (CID 161313868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).