5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile

C24H23ClFN7O2S — CID 178041119

About 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile

5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile (PubChem CID 178041119) has the molecular formula C24H23ClFN7O2S and a molecular weight of 528.01 g/mol. Its IUPAC name is 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile.

Molecular Properties

• Compound Name: 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile
• PubChem CID: 178041119
• Molecular Formula: C24H23ClFN7O2S
• Molecular Weight: 528.01 g/mol
• Exact Mass: 527.13
• IUPAC Name: 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile
• SMILES: C[C@@H](Nc1ccc(Cl)cc1C#N)c1cc(F)cc2c1cc(N1CCN(S(C)(=O)=O)CC1)n1cnnc21
• InChI: InChI=1S/C24H23ClFN7O2S/c1-15(29-22-4-3-17(25)9-16(22)13-27)19-10-18(26)11-21-20(19)12-23(33-14-28-30-24(21)33)31-5-7-32(8-6-31)36(2,34)35/h3-4,9-12,14-15,29H,5-8H2,1-2H3/t15-/m1/s1
• InChIKey: FQCKQYDJTNTKHE-OAHLLOKOSA-N
• XLogP: 3.80
• TPSA: 106.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.01
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile?

The IUPAC name of 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile (CID 178041119) is 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile.

What is the SMILES notation for 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile?

The canonical SMILES for 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile is C[C@@H](Nc1ccc(Cl)cc1C#N)c1cc(F)cc2c1cc(N1CCN(S(C)(=O)=O)CC1)n1cnnc21.

What is the InChIKey of 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile?

The InChIKey is FQCKQYDJTNTKHE-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H23ClFN7O2S/c1-15(29-22-4-3-17(25)9-16(22)13-27)19-10-18(26)11-21-20(19)12-23(33-14-28-30-24(21)33)31-5-7-32(8-6-31)36(2,34)35/h3-4,9-12,14-15,29H,5-8H2,1-2H3/t15-/m1/s1.

What are the key properties of 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile?

5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile has a molecular weight of 528.01 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-2-[[(1R)-1-[9-fluoro-5-(4-methylsulfonylpiperazin-1-yl)-[1,2,4]triazolo[3,4-a]isoquinolin-7-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 178041119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).