4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

C31H28F2N6O4 — CID 58286777

About 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 58286777) has the molecular formula C31H28F2N6O4 and a molecular weight of 586.60 g/mol. Its IUPAC name is 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• PubChem CID: 58286777
• Molecular Formula: C31H28F2N6O4
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.21
• IUPAC Name: 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• SMILES: CCN1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1
• InChI: InChI=1S/C31H28F2N6O4/c1-2-38-15-11-22(12-16-38)42-30-28-27(10-13-34-29(28)36-37-30)43-26-8-3-19(17-24(26)33)18-25(40)23-9-14-35-39(31(23)41)21-6-4-20(32)5-7-21/h3-10,13-14,17,22H,2,11-12,15-16,18H2,1H3,(H,34,36,37)
• InChIKey: KWDPNXZJGGHHPM-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 115.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?

The IUPAC name of 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 58286777) is 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.

What is the SMILES notation for 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?

The canonical SMILES for 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is CCN1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1.

What is the InChIKey of 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?

The InChIKey is KWDPNXZJGGHHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O4/c1-2-38-15-11-22(12-16-38)42-30-28-27(10-13-34-29(28)36-37-30)43-26-8-3-19(17-24(26)33)18-25(40)23-9-14-35-39(31(23)41)21-6-4-20(32)5-7-21/h3-10,13-14,17,22H,2,11-12,15-16,18H2,1H3,(H,34,36,37).

What are the key properties of 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one?

4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 586.60 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[3-(1-ethylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 58286777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).