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

C31H27ClF2N6O5 — CID 159653700

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

4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride (PubChem CID 159653700) has the molecular formula C31H27ClF2N6O5 and a molecular weight of 637.04 g/mol. Its IUPAC name is 4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride.

Molecular Properties

• Compound Name: 4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride
• PubChem CID: 159653700
• Molecular Formula: C31H27ClF2N6O5
• Molecular Weight: 637.04 g/mol
• Exact Mass: 636.17
• IUPAC Name: 4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride
• SMILES: CC(=O)N1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1.Cl
• InChI: InChI=1S/C31H26F2N6O5.ClH/c1-18(40)38-14-10-22(11-15-38)43-30-28-27(9-12-34-29(28)36-37-30)44-26-7-2-19(16-24(26)33)17-25(41)23-8-13-35-39(31(23)42)21-5-3-20(32)4-6-21;/h2-9,12-13,16,22H,10-11,14-15,17H2,1H3,(H,34,36,37);1H
• InChIKey: CJAVUXGHZAMVJQ-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 132.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	637.04
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride (CID 159653700) is 4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride.

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

The canonical SMILES for 4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride is CC(=O)N1CCC(Oc2n[nH]c3nccc(Oc4ccc(CC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1.Cl.

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

The InChIKey is CJAVUXGHZAMVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2N6O5.ClH/c1-18(40)38-14-10-22(11-15-38)43-30-28-27(9-12-34-29(28)36-37-30)44-26-7-2-19(16-24(26)33)17-25(41)23-8-13-35-39(31(23)42)21-5-3-20(32)4-6-21;/h2-9,12-13,16,22H,10-11,14-15,17H2,1H3,(H,34,36,37);1H.

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

4-[2-[4-[[3-(1-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride has a molecular weight of 637.04 g/mol, XLogP of 4.81, 8 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-acetylpiperidin-4-yl)oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one;hydrochloride is sourced from PubChem (CID 159653700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).