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

C28H25F2N7O5 — CID 146432400

About N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxy-2-methylpropan-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-[(1-hydroxy-3-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432400) has the molecular formula C28H25F2N7O5 and a molecular weight of 577.55 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxy-2-methylpropan-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-[(1-hydroxy-3-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146432400
• Molecular Formula: C28H25F2N7O5
• Molecular Weight: 577.55 g/mol
• Exact Mass: 577.19
• IUPAC Name: N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: COCC(C)(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C28H25F2N7O5/c1-28(14-38,15-41-2)34-25-23-22(10-11-31-24(23)35-36-25)42-21-8-5-17(13-20(21)30)33-26(39)19-9-12-32-37(27(19)40)18-6-3-16(29)4-7-18/h3-13,38H,14-15H2,1-2H3,(H,33,39)(H2,31,34,35,36)
• InChIKey: DPRGTDDTUSVTDI-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 156.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.55
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxy-2-methylpropan-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-[(1-hydroxy-3-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432400) is N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxy-2-methylpropan-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-[(1-hydroxy-3-methoxy-2-methylpropan-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-[(1-hydroxy-3-methoxy-2-methylpropan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COCC(C)(CO)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12.

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

The InChIKey is DPRGTDDTUSVTDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F2N7O5/c1-28(14-38,15-41-2)34-25-23-22(10-11-31-24(23)35-36-25)42-21-8-5-17(13-20(21)30)33-26(39)19-9-12-32-37(27(19)40)18-6-3-16(29)4-7-18/h3-13,38H,14-15H2,1-2H3,(H,33,39)(H2,31,34,35,36).

What are the key properties of N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxy-2-methylpropan-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-[(1-hydroxy-3-methoxy-2-methylpropan-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 577.55 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-[(1-hydroxy-3-methoxy-2-methylpropan-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 146432400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).