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

C35H41FN6O5S — CID 126742423

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

3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126742423) has the molecular formula C35H41FN6O5S and a molecular weight of 676.82 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 126742423
• Molecular Formula: C35H41FN6O5S
• Molecular Weight: 676.82 g/mol
• Exact Mass: 676.28
• IUPAC Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: O=C(NS(=O)(=O)CCOCc1ccccc1)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C35H41FN6O5S/c36-27-9-11-29(12-10-27)42-34-32(33(38-42)26-7-4-8-26)31(41-15-13-28(14-16-41)40-17-19-46-20-18-40)23-30(37-34)35(43)39-48(44,45)22-21-47-24-25-5-2-1-3-6-25/h1-3,5-6,9-12,23,26,28H,4,7-8,13-22,24H2,(H,39,43)
• InChIKey: UICVBNBWHZNURR-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 118.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.82
LogP ≤ 5	4.40
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-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 126742423) is 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-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-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is O=C(NS(=O)(=O)CCOCc1ccccc1)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.

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

The InChIKey is UICVBNBWHZNURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41FN6O5S/c36-27-9-11-29(12-10-27)42-34-32(33(38-42)26-7-4-8-26)31(41-15-13-28(14-16-41)40-17-19-46-20-18-40)23-30(37-34)35(43)39-48(44,45)22-21-47-24-25-5-2-1-3-6-25/h1-3,5-6,9-12,23,26,28H,4,7-8,13-22,24H2,(H,39,43).

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

3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 676.82 g/mol, XLogP of 4.40, 11 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-morpholin-4-ylpiperidin-1-yl)-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126742423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).