3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

C28H33FN6O2 — CID 129023881

About 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 129023881) has the molecular formula C28H33FN6O2 and a molecular weight of 504.61 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 129023881
• Molecular Formula: C28H33FN6O2
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.26
• IUPAC Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: C/N=C/C1CCN(C2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)C1
• InChI: InChI=1S/C28H33FN6O2/c1-30-16-18-9-12-34(17-18)21-10-13-33(14-11-21)24-15-23(28(36)37)31-27-25(24)26(19-3-2-4-19)32-35(27)22-7-5-20(29)6-8-22/h5-8,15-16,18-19,21H,2-4,9-14,17H2,1H3,(H,36,37)/b30-16+
• InChIKey: FNPRQQSIWUPHKG-OKCVXOCRSA-N
• XLogP: 4.52
• TPSA: 86.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 129023881) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is C/N=C/C1CCN(C2CCN(c3cc(C(=O)O)nc4c3c(C3CCC3)nn4-c3ccc(F)cc3)CC2)C1.

What is the InChIKey of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is FNPRQQSIWUPHKG-OKCVXOCRSA-N. The full InChI is InChI=1S/C28H33FN6O2/c1-30-16-18-9-12-34(17-18)21-10-13-33(14-11-21)24-15-23(28(36)37)31-27-25(24)26(19-3-2-4-19)32-35(27)22-7-5-20(29)6-8-22/h5-8,15-16,18-19,21H,2-4,9-14,17H2,1H3,(H,36,37)/b30-16+.

What are the key properties of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 504.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[3-(methyliminomethyl)pyrrolidin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 129023881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).