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

C28H35FN6O3S — CID 126753185

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

3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(1-piperidin-4-ylpiperidin-2-yl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126753185) has the molecular formula C28H35FN6O3S and a molecular weight of 554.69 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(1-piperidin-4-ylpiperidin-2-yl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(1-piperidin-4-ylpiperidin-2-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 126753185
• Molecular Formula: C28H35FN6O3S
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.25
• IUPAC Name: 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(1-piperidin-4-ylpiperidin-2-yl)pyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: CS(=O)(=O)NC(=O)c1cc(C2CCCCN2C2CCNCC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C28H35FN6O3S/c1-39(37,38)33-28(36)23-17-22(24-7-2-3-16-34(24)20-12-14-30-15-13-20)25-26(18-5-4-6-18)32-35(27(25)31-23)21-10-8-19(29)9-11-21/h8-11,17-18,20,24,30H,2-7,12-16H2,1H3,(H,33,36)
• InChIKey: FLEKRUVNKLARPN-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(1-piperidin-4-ylpiperidin-2-yl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 126753185) is 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(1-piperidin-4-ylpiperidin-2-yl)pyrazolo[5,4-b]pyridine-6-carboxamide.

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

The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(1-piperidin-4-ylpiperidin-2-yl)pyrazolo[5,4-b]pyridine-6-carboxamide is CS(=O)(=O)NC(=O)c1cc(C2CCCCN2C2CCNCC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.

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

The InChIKey is FLEKRUVNKLARPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O3S/c1-39(37,38)33-28(36)23-17-22(24-7-2-3-16-34(24)20-12-14-30-15-13-20)25-26(18-5-4-6-18)32-35(27(25)31-23)21-10-8-19(29)9-11-21/h8-11,17-18,20,24,30H,2-7,12-16H2,1H3,(H,33,36).

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

3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(1-piperidin-4-ylpiperidin-2-yl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 554.69 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-1-(4-fluorophenyl)-N-methylsulfonyl-4-(1-piperidin-4-ylpiperidin-2-yl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126753185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).