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

C29H35FN6O3 — CID 126742859

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

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (PubChem CID 126742859) has the molecular formula C29H35FN6O3 and a molecular weight of 534.64 g/mol. Its IUPAC name is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
• PubChem CID: 126742859
• Molecular Formula: C29H35FN6O3
• Molecular Weight: 534.64 g/mol
• Exact Mass: 534.28
• IUPAC Name: 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid
• SMILES: O=C(O)c1cc(N2CCC(N3CCN(C4COC4)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
• InChI: InChI=1S/C29H35FN6O3/c30-20-4-6-22(7-5-20)36-28-26(27(32-36)19-2-1-3-19)25(16-24(31-28)29(37)38)35-10-8-21(9-11-35)33-12-14-34(15-13-33)23-17-39-18-23/h4-7,16,19,21,23H,1-3,8-15,17-18H2,(H,37,38)
• InChIKey: AUUFOJDKKIJDFW-UHFFFAOYSA-N
• XLogP: 3.51
• TPSA: 86.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.64
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid (CID 126742859) is 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-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-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid?

The canonical SMILES for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is O=C(O)c1cc(N2CCC(N3CCN(C4COC4)CC3)CC2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.

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

The InChIKey is AUUFOJDKKIJDFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN6O3/c30-20-4-6-22(7-5-20)36-28-26(27(32-36)19-2-1-3-19)25(16-24(31-28)29(37)38)35-10-8-21(9-11-35)33-12-14-34(15-13-33)23-17-39-18-23/h4-7,16,19,21,23H,1-3,8-15,17-18H2,(H,37,38).

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

3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid has a molecular weight of 534.64 g/mol, XLogP of 3.51, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclobutyl-1-(4-fluorophenyl)-4-[4-[4-(oxetan-3-yl)piperazin-1-yl]piperidin-1-yl]pyrazolo[5,4-b]pyridine-6-carboxylic acid is sourced from PubChem (CID 126742859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).