tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C28H36N6O6S — CID 136950663

About tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 136950663) has the molecular formula C28H36N6O6S and a molecular weight of 584.70 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• PubChem CID: 136950663
• Molecular Formula: C28H36N6O6S
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.24
• IUPAC Name: tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• SMILES: CC(C)N(C)S(=O)(=O)c1ccc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C28H36N6O6S/c1-18(2)33(6)41(37,38)20-9-7-19(8-10-20)31-24-23-21(12-16-30-25(23)35)34(32-24)28(14-15-29)13-11-22(39-17-28)26(36)40-27(3,4)5/h7-10,12,16,18,22H,11,13-14,17H2,1-6H3,(H,30,35)(H,31,32)/t22-,28-/m0/s1
• InChIKey: DCRXQCFTJIDKAK-DWACAAAGSA-N
• XLogP: 3.63
• TPSA: 159.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.70
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 136950663) is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The canonical SMILES for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is CC(C)N(C)S(=O)(=O)c1ccc(Nc2nn([C@]3(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1.

What is the InChIKey of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

The InChIKey is DCRXQCFTJIDKAK-DWACAAAGSA-N. The full InChI is InChI=1S/C28H36N6O6S/c1-18(2)33(6)41(37,38)20-9-7-19(8-10-20)31-24-23-21(12-16-30-25(23)35)34(32-24)28(14-15-29)13-11-22(39-17-28)26(36)40-27(3,4)5/h7-10,12,16,18,22H,11,13-14,17H2,1-6H3,(H,30,35)(H,31,32)/t22-,28-/m0/s1.

What are the key properties of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 584.70 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 136950663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).