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

C28H32F4N6O4S — CID 126741493

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

3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (PubChem CID 126741493) has the molecular formula C28H32F4N6O4S and a molecular weight of 624.66 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• PubChem CID: 126741493
• Molecular Formula: C28H32F4N6O4S
• Molecular Weight: 624.66 g/mol
• Exact Mass: 624.21
• IUPAC Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide
• SMILES: O=C(NS(=O)(=O)CC(F)(F)F)c1cc(N2CCC(N3CCOCC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C28H32F4N6O4S/c29-19-4-6-21(7-5-19)38-26-24(25(34-38)18-2-1-3-18)23(37-10-8-20(9-11-37)36-12-14-42-15-13-36)16-22(33-26)27(39)35-43(40,41)17-28(30,31)32/h4-7,16,18,20H,1-3,8-15,17H2,(H,35,39)
• InChIKey: JEHHFJUSWNAJQK-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 109.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	624.66
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide (CID 126741493) is 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)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-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is O=C(NS(=O)(=O)CC(F)(F)F)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-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide?

The InChIKey is JEHHFJUSWNAJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F4N6O4S/c29-19-4-6-21(7-5-19)38-26-24(25(34-38)18-2-1-3-18)23(37-10-8-20(9-11-37)36-12-14-42-15-13-36)16-22(33-26)27(39)35-43(40,41)17-28(30,31)32/h4-7,16,18,20H,1-3,8-15,17H2,(H,35,39).

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

3-cyclobutyl-1-(4-fluorophenyl)-4-(4-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide has a molecular weight of 624.66 g/mol, XLogP of 3.75, 7 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-morpholin-4-ylpiperidin-1-yl)-N-(2,2,2-trifluoroethylsulfonyl)pyrazolo[5,4-b]pyridine-6-carboxamide is sourced from PubChem (CID 126741493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).