4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

C31H28F2N6O4 — CID 159461052

About 4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one

4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (PubChem CID 159461052) has the molecular formula C31H28F2N6O4 and a molecular weight of 586.60 g/mol. Its IUPAC name is 4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-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-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• PubChem CID: 159461052
• Molecular Formula: C31H28F2N6O4
• Molecular Weight: 586.60 g/mol
• Exact Mass: 586.21
• IUPAC Name: 4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one
• SMILES: COC[C@@H]1CCCC1Nc1n[nH]c2nccc(Oc3ccc(CC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C31H28F2N6O4/c1-42-17-19-3-2-4-24(19)36-30-28-27(12-13-34-29(28)37-38-30)43-26-10-5-18(15-23(26)33)16-25(40)22-11-14-35-39(31(22)41)21-8-6-20(32)7-9-21/h5-15,19,24H,2-4,16-17H2,1H3,(H2,34,36,37,38)/t19-,24?/m0/s1
• InChIKey: LUPCXRASRHWFQZ-XGLRFROISA-N
• XLogP: 5.23
• TPSA: 124.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-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-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one (CID 159461052) is 4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-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-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-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-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is COC[C@@H]1CCCC1Nc1n[nH]c2nccc(Oc3ccc(CC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12.

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

The InChIKey is LUPCXRASRHWFQZ-XGLRFROISA-N. The full InChI is InChI=1S/C31H28F2N6O4/c1-42-17-19-3-2-4-24(19)36-30-28-27(12-13-34-29(28)37-38-30)43-26-10-5-18(15-23(26)33)16-25(40)22-11-14-35-39(31(22)41)21-8-6-20(32)7-9-21/h5-15,19,24H,2-4,16-17H2,1H3,(H2,34,36,37,38)/t19-,24?/m0/s1.

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

4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one has a molecular weight of 586.60 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-fluoro-4-[[3-[[(2R)-2-(methoxymethyl)cyclopentyl]amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]acetyl]-2-(4-fluorophenyl)pyridazin-3-one is sourced from PubChem (CID 159461052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).