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

C27H23F2N7O4 — CID 146432477

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

N-[3-fluoro-4-[[3-[2-methoxyethyl(methyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 146432477) has the molecular formula C27H23F2N7O4 and a molecular weight of 547.52 g/mol. Its IUPAC name is N-[3-fluoro-4-[[3-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 146432477
• Molecular Formula: C27H23F2N7O4
• Molecular Weight: 547.52 g/mol
• Exact Mass: 547.18
• IUPAC Name: N-[3-fluoro-4-[[3-[2-methoxyethyl(methyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: COCCN(C)c1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12
• InChI: InChI=1S/C27H23F2N7O4/c1-35(13-14-39-2)25-23-22(10-11-30-24(23)33-34-25)40-21-8-5-17(15-20(21)29)32-26(37)19-9-12-31-36(27(19)38)18-6-3-16(28)4-7-18/h3-12,15H,13-14H2,1-2H3,(H,32,37)(H,30,33,34)
• InChIKey: HZQAGCWTDSKALR-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 127.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.52
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[[3-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 146432477) is N-[3-fluoro-4-[[3-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)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-[2-methoxyethyl(methyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COCCN(C)c1n[nH]c2nccc(Oc3ccc(NC(=O)c4ccnn(-c5ccc(F)cc5)c4=O)cc3F)c12.

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

The InChIKey is HZQAGCWTDSKALR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F2N7O4/c1-35(13-14-39-2)25-23-22(10-11-30-24(23)33-34-25)40-21-8-5-17(15-20(21)29)32-26(37)19-9-12-31-36(27(19)38)18-6-3-16(28)4-7-18/h3-12,15H,13-14H2,1-2H3,(H,32,37)(H,30,33,34).

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

N-[3-fluoro-4-[[3-[2-methoxyethyl(methyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 547.52 g/mol, XLogP of 3.91, 9 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-[2-methoxyethyl(methyl)amino]-1H-pyrazolo[3,4-b]pyridin-4-yl]oxy]phenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 146432477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).