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

C29H27F2N7O4 — CID 146432480

About N-[3-fluoro-4-[[3-[(4-methoxy-2-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-[(4-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432480) has the molecular formula C29H27F2N7O4 and a molecular weight of 575.58 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[(4-methoxy-2-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-[(4-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146432480
• Molecular Formula: C29H27F2N7O4
• Molecular Weight: 575.58 g/mol
• Exact Mass: 575.21
• IUPAC Name: N-[3-fluoro-4-[[3-[(4-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: COCCC(C)(C)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C29H27F2N7O4/c1-29(2,12-15-41-3)35-26-24-23(11-13-32-25(24)36-37-26)42-22-9-6-18(16-21(22)31)34-27(39)20-10-14-33-38(28(20)40)19-7-4-17(30)5-8-19/h4-11,13-14,16H,12,15H2,1-3H3,(H,34,39)(H2,32,35,36,37)
• InChIKey: QTSGHGJZJPWCKL-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 136.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[(4-methoxy-2-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-[(4-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432480) is N-[3-fluoro-4-[[3-[(4-methoxy-2-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-[(4-methoxy-2-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-[(4-methoxy-2-methylbutan-2-yl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COCCC(C)(C)Nc1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12.

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

The InChIKey is QTSGHGJZJPWCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N7O4/c1-29(2,12-15-41-3)35-26-24-23(11-13-32-25(24)36-37-26)42-22-9-6-18(16-21(22)31)34-27(39)20-10-14-33-38(28(20)40)19-7-4-17(30)5-8-19/h4-11,13-14,16H,12,15H2,1-3H3,(H,34,39)(H2,32,35,36,37).

What are the key properties of N-[3-fluoro-4-[[3-[(4-methoxy-2-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-[(4-methoxy-2-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 575.58 g/mol, XLogP of 5.05, 10 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-[(4-methoxy-2-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 146432480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).