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

C33H39N5O5S — CID 126741546

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

3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126741546) has the molecular formula C33H39N5O5S and a molecular weight of 617.77 g/mol. Its IUPAC name is 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 126741546
• Molecular Formula: C33H39N5O5S
• Molecular Weight: 617.77 g/mol
• Exact Mass: 617.27
• IUPAC Name: 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: COCC1CCN(c2cc(C(=O)NS(=O)(=O)CCOCc3ccccc3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1
• InChI: InChI=1S/C33H39N5O5S/c1-42-22-25-15-17-37(18-16-25)29-21-28(33(39)36-44(40,41)20-19-43-23-24-9-4-2-5-10-24)34-32-30(29)31(26-11-8-12-26)35-38(32)27-13-6-3-7-14-27/h2-7,9-10,13-14,21,25-26H,8,11-12,15-20,22-23H2,1H3,(H,36,39)
• InChIKey: MJFVSPYCVNQXHA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.77
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 126741546) is 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

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

The canonical SMILES for 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is COCC1CCN(c2cc(C(=O)NS(=O)(=O)CCOCc3ccccc3)nc3c2c(C2CCC2)nn3-c2ccccc2)CC1.

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

The InChIKey is MJFVSPYCVNQXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O5S/c1-42-22-25-15-17-37(18-16-25)29-21-28(33(39)36-44(40,41)20-19-43-23-24-9-4-2-5-10-24)34-32-30(29)31(26-11-8-12-26)35-38(32)27-13-6-3-7-14-27/h2-7,9-10,13-14,21,25-26H,8,11-12,15-20,22-23H2,1H3,(H,36,39).

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

3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 617.77 g/mol, XLogP of 4.83, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-4-[4-(methoxymethyl)piperidin-1-yl]-1-phenyl-N-(2-phenylmethoxyethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126741546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).