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

C29H24F2N8O4 — CID 146432389

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

N-[3-fluoro-4-[[3-[(2-oxopiperidin-4-yl)methylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432389) has the molecular formula C29H24F2N8O4 and a molecular weight of 586.56 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[(2-oxopiperidin-4-yl)methylamino]-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-oxopiperidin-4-yl)methylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146432389
• Molecular Formula: C29H24F2N8O4
• Molecular Weight: 586.56 g/mol
• Exact Mass: 586.19
• IUPAC Name: N-[3-fluoro-4-[[3-[(2-oxopiperidin-4-yl)methylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: O=C1CC(CNc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CCN1
• InChI: InChI=1S/C29H24F2N8O4/c30-17-1-4-19(5-2-17)39-29(42)20(8-12-35-39)28(41)36-18-3-6-22(21(31)14-18)43-23-9-11-33-26-25(23)27(38-37-26)34-15-16-7-10-32-24(40)13-16/h1-6,8-9,11-12,14,16H,7,10,13,15H2,(H,32,40)(H,36,41)(H2,33,34,37,38)
• InChIKey: MORIAVHEBFXTNZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 155.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.56
LogP ≤ 5	3.76
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-oxopiperidin-4-yl)methylamino]-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-oxopiperidin-4-yl)methylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432389) is N-[3-fluoro-4-[[3-[(2-oxopiperidin-4-yl)methylamino]-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-oxopiperidin-4-yl)methylamino]-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-oxopiperidin-4-yl)methylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is O=C1CC(CNc2n[nH]c3nccc(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)c23)CCN1.

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

The InChIKey is MORIAVHEBFXTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F2N8O4/c30-17-1-4-19(5-2-17)39-29(42)20(8-12-35-39)28(41)36-18-3-6-22(21(31)14-18)43-23-9-11-33-26-25(23)27(38-37-26)34-15-16-7-10-32-24(40)13-16/h1-6,8-9,11-12,14,16H,7,10,13,15H2,(H,32,40)(H,36,41)(H2,33,34,37,38).

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

N-[3-fluoro-4-[[3-[(2-oxopiperidin-4-yl)methylamino]-1H-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 3.76, 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-oxopiperidin-4-yl)methylamino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146432389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).