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

C28H35N7O5S — CID 137091316

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

[(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 137091316) has the molecular formula C28H35N7O5S and a molecular weight of 581.70 g/mol. Its IUPAC name is [(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 137091316
• Molecular Formula: C28H35N7O5S
• Molecular Weight: 581.70 g/mol
• Exact Mass: 581.24
• IUPAC Name: [(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: C[C@@H]1CCCC1OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)c3c(=O)[nH]ccc32)CC1
• InChI: InChI=1S/C28H35N7O5S/c1-19-5-4-6-23(19)40-27(37)34-17-13-28(12-15-29,14-18-34)35-22-11-16-30-26(36)24(22)25(32-35)31-20-7-9-21(10-8-20)41(38,39)33(2)3/h7-11,16,19,23H,4-6,12-14,17-18H2,1-3H3,(H,30,36)(H,31,32)/t19-,23?/m1/s1
• InChIKey: XBJCVEYLFBNYBO-HWYAHNCWSA-N
• XLogP: 3.75
• TPSA: 153.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.70
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of [(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 137091316) is [(2R)-2-methylcyclopentyl] 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 [(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for [(2R)-2-methylcyclopentyl] 4-(cyanomethyl)-4-[3-[4-(dimethylsulfamoyl)anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is C[C@@H]1CCCC1OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(S(=O)(=O)N(C)C)cc3)c3c(=O)[nH]ccc32)CC1.

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

The InChIKey is XBJCVEYLFBNYBO-HWYAHNCWSA-N. The full InChI is InChI=1S/C28H35N7O5S/c1-19-5-4-6-23(19)40-27(37)34-17-13-28(12-15-29,14-18-34)35-22-11-16-30-26(36)24(22)25(32-35)31-20-7-9-21(10-8-20)41(38,39)33(2)3/h7-11,16,19,23H,4-6,12-14,17-18H2,1-3H3,(H,30,36)(H,31,32)/t19-,23?/m1/s1.

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

[(2R)-2-methylcyclopentyl] 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 581.70 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-methylcyclopentyl] 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 137091316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).