3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide

C37H45FN6O5S — CID 129023767

About 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 129023767) has the molecular formula C37H45FN6O5S and a molecular weight of 704.87 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 129023767
• Molecular Formula: C37H45FN6O5S
• Molecular Weight: 704.87 g/mol
• Exact Mass: 704.32
• IUPAC Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: O=C(NS(=O)(=O)CCOCc1ccccc1)c1cc(N2CCC(CCN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C37H45FN6O5S/c38-30-9-11-31(12-10-30)44-36-34(35(40-44)29-7-4-8-29)33(43-17-14-27(15-18-43)13-16-42-19-21-48-22-20-42)25-32(39-36)37(45)41-50(46,47)24-23-49-26-28-5-2-1-3-6-28/h1-3,5-6,9-12,25,27,29H,4,7-8,13-24,26H2,(H,41,45)
• InChIKey: WVPURNIUUAONMH-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.87
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
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 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 129023767) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is O=C(NS(=O)(=O)CCOCc1ccccc1)c1cc(N2CCC(CCN3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.

What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The InChIKey is WVPURNIUUAONMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45FN6O5S/c38-30-9-11-31(12-10-30)44-36-34(35(40-44)29-7-4-8-29)33(43-17-14-27(15-18-43)13-16-42-19-21-48-22-20-42)25-32(39-36)37(45)41-50(46,47)24-23-49-26-28-5-2-1-3-6-28/h1-3,5-6,9-12,25,27,29H,4,7-8,13-24,26H2,(H,41,45).

What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 704.87 g/mol, XLogP of 5.04, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(2-morpholin-4-ylethyl)piperidin-1-yl]-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 129023767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).