4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

C26H31N7O5S — CID 137297794

About 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid

4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (PubChem CID 137297794) has the molecular formula C26H31N7O5S and a molecular weight of 553.65 g/mol. Its IUPAC name is 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• PubChem CID: 137297794
• Molecular Formula: C26H31N7O5S
• Molecular Weight: 553.65 g/mol
• Exact Mass: 553.21
• IUPAC Name: 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid
• SMILES: N#CCC1(n2nc(Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1
• InChI: InChI=1S/C26H31N7O5S/c27-14-11-26(12-16-32(17-13-26)25(35)36)33-21-10-15-28-24(34)22(21)23(30-33)29-18-6-8-20(9-7-18)39(37,38)31-19-4-2-1-3-5-19/h6-10,15,19,31H,1-5,11-13,16-17H2,(H,28,34)(H,29,30)(H,35,36)
• InChIKey: DHRNTZAWRJTFIC-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 173.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.65
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid (CID 137297794) is 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is N#CCC1(n2nc(Nc3ccc(S(=O)(=O)NC4CCCCC4)cc3)c3c(=O)[nH]ccc32)CCN(C(=O)O)CC1.

What is the InChIKey of 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

The InChIKey is DHRNTZAWRJTFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O5S/c27-14-11-26(12-16-32(17-13-26)25(35)36)33-21-10-15-28-24(34)22(21)23(30-33)29-18-6-8-20(9-7-18)39(37,38)31-19-4-2-1-3-5-19/h6-10,15,19,31H,1-5,11-13,16-17H2,(H,28,34)(H,29,30)(H,35,36).

What are the key properties of 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid?

4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 553.65 g/mol, XLogP of 3.46, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyanomethyl)-4-[3-[4-(cyclohexylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 137297794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).