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

C29H24F2N8O4 — CID 59304394

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

N-[3-fluoro-4-[[3-(4-methylpiperazine-1-carbonyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 59304394) has the molecular formula C29H24F2N8O4 and a molecular weight of 586.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-(4-methylpiperazine-1-carbonyl)-2H-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-methylpiperazine-1-carbonyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 59304394
• Molecular Formula: C29H24F2N8O4
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.19
• IUPAC Name: N-[3-fluoro-4-[[3-(4-methylpiperazine-1-carbonyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: CN1CCN(C(=O)c2[nH]nc3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1
• InChI: InChI=1S/C29H24F2N8O4/c1-37-12-14-38(15-13-37)29(42)25-24-23(9-10-32-26(24)36-35-25)43-22-7-4-18(16-21(22)31)34-27(40)20-8-11-33-39(28(20)41)19-5-2-17(30)3-6-19/h2-11,16H,12-15H2,1H3,(H,34,40)(H,32,35,36)
• InChIKey: UGJBEVKDQMSDPR-UHFFFAOYSA-N
• XLogP: 3.21
• TPSA: 138.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-(4-methylpiperazine-1-carbonyl)-2H-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-methylpiperazine-1-carbonyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 59304394) is N-[3-fluoro-4-[[3-(4-methylpiperazine-1-carbonyl)-2H-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-methylpiperazine-1-carbonyl)-2H-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-methylpiperazine-1-carbonyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is CN1CCN(C(=O)c2[nH]nc3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CC1.

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

The InChIKey is UGJBEVKDQMSDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N8O4/c1-37-12-14-38(15-13-37)29(42)25-24-23(9-10-32-26(24)36-35-25)43-22-7-4-18(16-21(22)31)34-27(40)20-8-11-33-39(28(20)41)19-5-2-17(30)3-6-19/h2-11,16H,12-15H2,1H3,(H,34,40)(H,32,35,36).

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

N-[3-fluoro-4-[[3-(4-methylpiperazine-1-carbonyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 586.56 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[[3-(4-methylpiperazine-1-carbonyl)-2H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 59304394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).