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

C29H24F2N6O4 — CID 58286749

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

2-(4-fluorophenyl)-4-[2-[3-fluoro-4-[(3-piperidin-4-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]acetyl]pyridazin-3-one (PubChem CID 58286749) has the molecular formula C29H24F2N6O4 and a molecular weight of 558.55 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-4-[2-[3-fluoro-4-[(3-piperidin-4-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]acetyl]pyridazin-3-one.

Molecular Properties

• Compound Name: 2-(4-fluorophenyl)-4-[2-[3-fluoro-4-[(3-piperidin-4-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]acetyl]pyridazin-3-one
• PubChem CID: 58286749
• Molecular Formula: C29H24F2N6O4
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.18
• IUPAC Name: 2-(4-fluorophenyl)-4-[2-[3-fluoro-4-[(3-piperidin-4-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]acetyl]pyridazin-3-one
• SMILES: O=C(Cc1ccc(Oc2ccnc3[nH]nc(OC4CCNCC4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O
• InChI: InChI=1S/C29H24F2N6O4/c30-18-2-4-19(5-3-18)37-29(39)21(9-14-34-37)23(38)16-17-1-6-24(22(31)15-17)41-25-10-13-33-27-26(25)28(36-35-27)40-20-7-11-32-12-8-20/h1-6,9-10,13-15,20,32H,7-8,11-12,16H2,(H,33,35,36)
• InChIKey: OSTCPBGUHLWCOA-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-(4-fluorophenyl)-4-[2-[3-fluoro-4-[(3-piperidin-4-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]acetyl]pyridazin-3-one (CID 58286749) is 2-(4-fluorophenyl)-4-[2-[3-fluoro-4-[(3-piperidin-4-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]acetyl]pyridazin-3-one.

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

The canonical SMILES for 2-(4-fluorophenyl)-4-[2-[3-fluoro-4-[(3-piperidin-4-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]acetyl]pyridazin-3-one is O=C(Cc1ccc(Oc2ccnc3[nH]nc(OC4CCNCC4)c23)c(F)c1)c1ccnn(-c2ccc(F)cc2)c1=O.

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

The InChIKey is OSTCPBGUHLWCOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N6O4/c30-18-2-4-19(5-3-18)37-29(39)21(9-14-34-37)23(38)16-17-1-6-24(22(31)15-17)41-25-10-13-33-27-26(25)28(36-35-27)40-20-7-11-32-12-8-20/h1-6,9-10,13-15,20,32H,7-8,11-12,16H2,(H,33,35,36).

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

2-(4-fluorophenyl)-4-[2-[3-fluoro-4-[(3-piperidin-4-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]acetyl]pyridazin-3-one has a molecular weight of 558.55 g/mol, XLogP of 4.13, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorophenyl)-4-[2-[3-fluoro-4-[(3-piperidin-4-yloxy-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]phenyl]acetyl]pyridazin-3-one is sourced from PubChem (CID 58286749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).