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

C27H22F2N6O4 — CID 58286872

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

4-[2-[4-[[3-(3-aminopropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 58286872) has the molecular formula C27H22F2N6O4 and a molecular weight of 532.51 g/mol. Its IUPAC name is 4-[2-[4-[[3-(3-aminopropoxy)-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-(3-aminopropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• PubChem CID: 58286872
• Molecular Formula: C27H22F2N6O4
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.17
• IUPAC Name: 4-[2-[4-[[3-(3-aminopropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• SMILES: NCCCOc1n[nH]c2nccc(Oc3ccc(CC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C27H22F2N6O4/c28-17-3-5-18(6-4-17)35-27(37)19(8-12-32-35)21(36)15-16-2-7-22(20(29)14-16)39-23-9-11-31-25-24(23)26(34-33-25)38-13-1-10-30/h2-9,11-12,14H,1,10,13,15,30H2,(H,31,33,34)
• InChIKey: WBKUZYRYBNSHCI-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 138.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[[3-(3-aminopropoxy)-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-(3-aminopropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 58286872) is 4-[2-[4-[[3-(3-aminopropoxy)-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-(3-aminopropoxy)-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-(3-aminopropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is NCCCOc1n[nH]c2nccc(Oc3ccc(CC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12.

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

The InChIKey is WBKUZYRYBNSHCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O4/c28-17-3-5-18(6-4-17)35-27(37)19(8-12-32-35)21(36)15-16-2-7-22(20(29)14-16)39-23-9-11-31-25-24(23)26(34-33-25)38-13-1-10-30/h2-9,11-12,14H,1,10,13,15,30H2,(H,31,33,34).

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

4-[2-[4-[[3-(3-aminopropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 532.51 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[[3-(3-aminopropoxy)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]-3-fluorophenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 58286872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).