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

C31H28F2N6O5 — CID 58286842

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

4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 58286842) has the molecular formula C31H28F2N6O5 and a molecular weight of 602.60 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.

Molecular Properties

• Compound Name: 4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• PubChem CID: 58286842
• Molecular Formula: C31H28F2N6O5
• Molecular Weight: 602.60 g/mol
• Exact Mass: 602.21
• IUPAC Name: 4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3[nH]nc(OC4CCN(CCO)CC4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C31H28F2N6O5/c32-20-2-4-21(5-3-20)39-31(42)23(7-12-35-39)25(41)18-19-1-6-26(24(33)17-19)44-27-8-11-34-29-28(27)30(37-36-29)43-22-9-13-38(14-10-22)15-16-40/h1-8,11-12,17,22,40H,9-10,13-16,18H2,(H,34,36,37)
• InChIKey: VIZNATDBGBMLRK-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 135.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.60
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 58286842) is 4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one.

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

The canonical SMILES for 4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is O=C(Cc1ccc(Oc2ccnc3[nH]nc(OC4CCN(CCO)CC4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.

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

The InChIKey is VIZNATDBGBMLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F2N6O5/c32-20-2-4-21(5-3-20)39-31(42)23(7-12-35-39)25(41)18-19-1-6-26(24(33)17-19)44-27-8-11-34-29-28(27)30(37-36-29)43-22-9-13-38(14-10-22)15-16-40/h1-8,11-12,17,22,40H,9-10,13-16,18H2,(H,34,36,37).

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

4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 602.60 g/mol, XLogP of 3.84, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-fluoro-4-[[3-[1-(2-hydroxyethyl)piperidin-4-yl]oxy-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 58286842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).