tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

C30H39N7O4S — CID 144712868

About tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate

tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (PubChem CID 144712868) has the molecular formula C30H39N7O4S and a molecular weight of 593.75 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• PubChem CID: 144712868
• Molecular Formula: C30H39N7O4S
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.28
• IUPAC Name: tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(S(=O)NC4CCCCC4)cc3)c3c(=O)[nH]ccc32)CC1
• InChI: InChI=1S/C30H39N7O4S/c1-29(2,3)41-28(39)36-19-15-30(14-17-31,16-20-36)37-24-13-18-32-27(38)25(24)26(34-37)33-21-9-11-23(12-10-21)42(40)35-22-7-5-4-6-8-22/h9-13,18,22,35H,4-8,14-16,19-20H2,1-3H3,(H,32,38)(H,33,34)
• InChIKey: HPMWZQLKJYCIMJ-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 145.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate (CID 144712868) is tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(n2nc(Nc3ccc(S(=O)NC4CCCCC4)cc3)c3c(=O)[nH]ccc32)CC1.

What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

The InChIKey is HPMWZQLKJYCIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4S/c1-29(2,3)41-28(39)36-19-15-30(14-17-31,16-20-36)37-24-13-18-32-27(38)25(24)26(34-37)33-21-9-11-23(12-10-21)42(40)35-22-7-5-4-6-8-22/h9-13,18,22,35H,4-8,14-16,19-20H2,1-3H3,(H,32,38)(H,33,34).

What are the key properties of tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate?

tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate has a molecular weight of 593.75 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(cyanomethyl)-4-[3-(4-cyclohexylsulfinamoylanilino)-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 144712868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).