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

C27H23F2N7O4 — CID 146432378

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

N-[3-fluoro-4-[[3-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432378) has the molecular formula C27H23F2N7O4 and a molecular weight of 547.52 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[(2-hydroxy-2-methylpropyl)amino]-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-hydroxy-2-methylpropyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146432378
• Molecular Formula: C27H23F2N7O4
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-[3-fluoro-4-[[3-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: CC(C)(O)CNc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C27H23F2N7O4/c1-27(2,39)14-31-24-22-21(10-11-30-23(22)34-35-24)40-20-8-5-16(13-19(20)29)33-25(37)18-9-12-32-36(26(18)38)17-6-3-15(28)4-7-17/h3-13,39H,14H2,1-2H3,(H,33,37)(H2,30,31,34,35)
• InChIKey: AGFSFKDIYYHKQY-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 147.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[(2-hydroxy-2-methylpropyl)amino]-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-hydroxy-2-methylpropyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432378) is N-[3-fluoro-4-[[3-[(2-hydroxy-2-methylpropyl)amino]-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-hydroxy-2-methylpropyl)amino]-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-hydroxy-2-methylpropyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is CC(C)(O)CNc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12.

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

The InChIKey is AGFSFKDIYYHKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O4/c1-27(2,39)14-31-24-22-21(10-11-30-23(22)34-35-24)40-20-8-5-16(13-19(20)29)33-25(37)18-9-12-32-36(26(18)38)17-6-3-15(28)4-7-17/h3-13,39H,14H2,1-2H3,(H,33,37)(H2,30,31,34,35).

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

N-[3-fluoro-4-[[3-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 547.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-[(2-hydroxy-2-methylpropyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146432378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).