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

C28H37FN6O3 — CID 126743419

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

1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126743419) has the molecular formula C28H37FN6O3 and a molecular weight of 524.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126743419
• Molecular Formula: C28H37FN6O3
• Molecular Weight: 524.64 g/mol
• Exact Mass: 524.29
• IUPAC Name: 1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: COCCN1CCN(C2CCN(c3cc(C(=O)O)nc4c3c(C(C)C)nn4-c3ccc(F)cc3)CC2)CC1
• InChI: InChI=1S/C28H37FN6O3/c1-19(2)26-25-24(34-10-8-21(9-11-34)33-14-12-32(13-15-33)16-17-38-3)18-23(28(36)37)30-27(25)35(31-26)22-6-4-20(29)5-7-22/h4-7,18-19,21H,8-17H2,1-3H3,(H,36,37)
• InChIKey: IFMQJDLMTXJXSL-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 86.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.64
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126743419) is 1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid.

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

The canonical SMILES for 1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is COCCN1CCN(C2CCN(c3cc(C(=O)O)nc4c3c(C(C)C)nn4-c3ccc(F)cc3)CC2)CC1.

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

The InChIKey is IFMQJDLMTXJXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN6O3/c1-19(2)26-25-24(34-10-8-21(9-11-34)33-14-12-32(13-15-33)16-17-38-3)18-23(28(36)37)30-27(25)35(31-26)22-6-4-20(29)5-7-22/h4-7,18-19,21H,8-17H2,1-3H3,(H,36,37).

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

1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 524.64 g/mol, XLogP of 3.61, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-fluorophenyl)-4-[4-[4-(2-methoxyethyl)piperazin-1-yl]piperidin-1-yl]-3-propan-2-ylpyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126743419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).