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

C28H25F2N7O4 — CID 146425538

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

N-[3-fluoro-4-[[3-[(3-hydroxy-3-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146425538) has the molecular formula C28H25F2N7O4 and a molecular weight of 561.55 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[(3-hydroxy-3-methylbutan-2-yl)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-[(3-hydroxy-3-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146425538
• Molecular Formula: C28H25F2N7O4
• Molecular Weight: 561.55 g/mol
• Exact Mass: 561.19
• IUPAC Name: N-[3-fluoro-4-[[3-[(3-hydroxy-3-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: CC(Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12)C(C)(C)O
• InChI: InChI=1S/C28H25F2N7O4/c1-15(28(2,3)40)33-25-23-22(11-12-31-24(23)35-36-25)41-21-9-6-17(14-20(21)30)34-26(38)19-10-13-32-37(27(19)39)18-7-4-16(29)5-8-18/h4-15,40H,1-3H3,(H,34,38)(H2,31,33,35,36)
• InChIKey: QWYZLILTBKQXED-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 147.05 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.55
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[(3-hydroxy-3-methylbutan-2-yl)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-[(3-hydroxy-3-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146425538) is N-[3-fluoro-4-[[3-[(3-hydroxy-3-methylbutan-2-yl)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-[(3-hydroxy-3-methylbutan-2-yl)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-[(3-hydroxy-3-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is CC(Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12)C(C)(C)O.

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

The InChIKey is QWYZLILTBKQXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O4/c1-15(28(2,3)40)33-25-23-22(11-12-31-24(23)35-36-25)41-21-9-6-17(14-20(21)30)34-26(38)19-10-13-32-37(27(19)39)18-7-4-16(29)5-8-18/h4-15,40H,1-3H3,(H,34,38)(H2,31,33,35,36).

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

N-[3-fluoro-4-[[3-[(3-hydroxy-3-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 561.55 g/mol, XLogP of 4.40, 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-[(3-hydroxy-3-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146425538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).