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

C34H40FN5O5S — CID 126741436

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

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126741436) has the molecular formula C34H40FN5O5S and a molecular weight of 649.79 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 126741436
• Molecular Formula: C34H40FN5O5S
• Molecular Weight: 649.79 g/mol
• Exact Mass: 649.27
• IUPAC Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: COCC1CCN(c2cc(C(=O)NS(=O)(=O)CCCOCc3ccccc3)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1
• InChI: InChI=1S/C34H40FN5O5S/c1-44-22-25-15-17-39(18-16-25)30-21-29(34(41)38-46(42,43)20-6-19-45-23-24-7-3-2-4-8-24)36-33-31(30)32(26-9-5-10-26)37-40(33)28-13-11-27(35)12-14-28/h2-4,7-8,11-14,21,25-26H,5-6,9-10,15-20,22-23H2,1H3,(H,38,41)
• InChIKey: DOGTUCFNGZOKCD-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 115.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.79
LogP ≤ 5	5.36
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-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 126741436) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

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

The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is COCC1CCN(c2cc(C(=O)NS(=O)(=O)CCCOCc3ccccc3)nc3c2c(C2CCC2)nn3-c2ccc(F)cc2)CC1.

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

The InChIKey is DOGTUCFNGZOKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40FN5O5S/c1-44-22-25-15-17-39(18-16-25)30-21-29(34(41)38-46(42,43)20-6-19-45-23-24-7-3-2-4-8-24)36-33-31(30)32(26-9-5-10-26)37-40(33)28-13-11-27(35)12-14-28/h2-4,7-8,11-14,21,25-26H,5-6,9-10,15-20,22-23H2,1H3,(H,38,41).

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

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 649.79 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-(methoxymethyl)piperidin-1-yl]-N-(3-phenylmethoxypropylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126741436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).