4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

C25H30F2N4O3 — CID 126742699

About 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid

4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742699) has the molecular formula C25H30F2N4O3 and a molecular weight of 472.54 g/mol. Its IUPAC name is 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126742699
• Molecular Formula: C25H30F2N4O3
• Molecular Weight: 472.54 g/mol
• Exact Mass: 472.23
• IUPAC Name: 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: CCOCCC1(F)CCN(c2cc(C(=O)O)nc3c2c(C(C)C)nn3-c2ccc(F)cc2)CC1
• InChI: InChI=1S/C25H30F2N4O3/c1-4-34-14-11-25(27)9-12-30(13-10-25)20-15-19(24(32)33)28-23-21(20)22(16(2)3)29-31(23)18-7-5-17(26)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3,(H,32,33)
• InChIKey: GGKUXYLDDROBHS-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.54
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The IUPAC name of 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742699) is 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

What is the SMILES notation for 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is CCOCCC1(F)CCN(c2cc(C(=O)O)nc3c2c(C(C)C)nn3-c2ccc(F)cc2)CC1.

What is the InChIKey of 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

The InChIKey is GGKUXYLDDROBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O3/c1-4-34-14-11-25(27)9-12-30(13-10-25)20-15-19(24(32)33)28-23-21(20)22(16(2)3)29-31(23)18-7-5-17(26)6-8-18/h5-8,15-16H,4,9-14H2,1-3H3,(H,32,33).

What are the key properties of 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid?

4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 472.54 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-ethoxyethyl)-4-fluoropiperidin-1-yl]-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).