N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C26H21F2N7O4 — CID 146432377

About N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432377) has the molecular formula C26H21F2N7O4 and a molecular weight of 533.50 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146432377
• Molecular Formula: C26H21F2N7O4
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.16
• IUPAC Name: N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: COCCNc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C26H21F2N7O4/c1-38-13-12-30-24-22-21(9-10-29-23(22)33-34-24)39-20-7-4-16(14-19(20)28)32-25(36)18-8-11-31-35(26(18)37)17-5-2-15(27)3-6-17/h2-11,14H,12-13H2,1H3,(H,32,36)(H2,29,30,33,34)
• InChIKey: HVHNZFZRDBZEHG-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	3
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 N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432377) is N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COCCNc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12.

What is the InChIKey of N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is HVHNZFZRDBZEHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O4/c1-38-13-12-30-24-22-21(9-10-29-23(22)33-34-24)39-20-7-4-16(14-19(20)28)32-25(36)18-8-11-31-35(26(18)37)17-5-2-15(27)3-6-17/h2-11,14H,12-13H2,1H3,(H,32,36)(H2,29,30,33,34).

What are the key properties of N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 533.50 g/mol, XLogP of 3.88, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-(2-methoxyethylamino)-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146432377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).