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

C27H34N6O6S — CID 136639369

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

tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 136639369) has the molecular formula C27H34N6O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• PubChem CID: 136639369
• Molecular Formula: C27H34N6O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.23
• IUPAC Name: tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
• SMILES: CCN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCC(C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1
• InChI: InChI=1S/C27H34N6O6S/c1-6-32(5)40(36,37)19-9-7-18(8-10-19)30-23-22-20(12-16-29-24(22)34)33(31-23)27(14-15-28)13-11-21(38-17-27)25(35)39-26(2,3)4/h7-10,12,16,21H,6,11,13-14,17H2,1-5H3,(H,29,34)(H,30,31)
• InChIKey: JWHFFSSHJCWKJU-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 159.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 136639369) is tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

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

The canonical SMILES for tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is CCN(C)S(=O)(=O)c1ccc(Nc2nn(C3(CC#N)CCC(C(=O)OC(C)(C)C)OC3)c3cc[nH]c(=O)c23)cc1.

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

The InChIKey is JWHFFSSHJCWKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O6S/c1-6-32(5)40(36,37)19-9-7-18(8-10-19)30-23-22-20(12-16-29-24(22)34)33(31-23)27(14-15-28)13-11-21(38-17-27)25(35)39-26(2,3)4/h7-10,12,16,21H,6,11,13-14,17H2,1-5H3,(H,29,34)(H,30,31).

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

tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-(cyanomethyl)-5-[3-[4-[ethyl(methyl)sulfamoyl]anilino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 136639369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).