2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C25H31N7O5S2 — CID 136950441

About 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 136950441) has the molecular formula C25H31N7O5S2 and a molecular weight of 573.70 g/mol. Its IUPAC name is 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 136950441
• Molecular Formula: C25H31N7O5S2
• Molecular Weight: 573.70 g/mol
• Exact Mass: 573.18
• IUPAC Name: 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CSCCOC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)c3c(=O)[nH]ccc32)CC1
• InChI: InChI=1S/C25H31N7O5S2/c1-30(2)39(35,36)19-6-4-18(5-7-19)28-22-21-20(8-13-27-23(21)33)32(29-22)25(9-12-26)10-14-31(15-11-25)24(34)37-16-17-38-3/h4-8,13H,9-11,14-17H2,1-3H3,(H,27,33)(H,28,29)
• InChIKey: BIYWIHISHJJTFZ-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.70
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 136950441) is 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CSCCOC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)c3c(=O)[nH]ccc32)CC1.

What is the InChIKey of 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is BIYWIHISHJJTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O5S2/c1-30(2)39(35,36)19-6-4-18(5-7-19)28-22-21-20(8-13-27-23(21)33)32(29-22)25(9-12-26)10-14-31(15-11-25)24(34)37-16-17-38-3/h4-8,13H,9-11,14-17H2,1-3H3,(H,27,33)(H,28,29).

What are the key properties of 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 573.70 g/mol, XLogP of 2.92, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfanylethyl 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 136950441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).