N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

C35H26F2N8O4 — CID 68515088

About N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide

N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (PubChem CID 68515088) has the molecular formula C35H26F2N8O4 and a molecular weight of 660.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• PubChem CID: 68515088
• Molecular Formula: C35H26F2N8O4
• Molecular Weight: 660.64 g/mol
• Exact Mass: 660.20
• IUPAC Name: N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide
• SMILES: COc1ccc(Cn2nc(-c3nccn3C)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1
• InChI: InChI=1S/C35H26F2N8O4/c1-43-18-17-39-33(43)31-30-29(14-15-38-32(30)44(42-31)20-21-3-10-25(48-2)11-4-21)49-28-12-7-23(19-27(28)37)41-34(46)26-13-16-40-45(35(26)47)24-8-5-22(36)6-9-24/h3-19H,20H2,1-2H3,(H,41,46)
• InChIKey: PISLKKCMFMESOD-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 130.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.64
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The IUPAC name of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide (CID 68515088) is N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide.

What is the SMILES notation for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The canonical SMILES for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is COc1ccc(Cn2nc(-c3nccn3C)c3c(Oc4ccc(NC(=O)c5ccnn(-c6ccc(F)cc6)c5=O)cc4F)ccnc32)cc1.

What is the InChIKey of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

The InChIKey is PISLKKCMFMESOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26F2N8O4/c1-43-18-17-39-33(43)31-30-29(14-15-38-32(30)44(42-31)20-21-3-10-25(48-2)11-4-21)49-28-12-7-23(19-27(28)37)41-34(46)26-13-16-40-45(35(26)47)24-8-5-22(36)6-9-24/h3-19H,20H2,1-2H3,(H,41,46).

What are the key properties of N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide?

N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide has a molecular weight of 660.64 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[1-[(4-methoxyphenyl)methyl]-3-(1-methylimidazol-2-yl)pyrazolo[3,4-b]pyridin-4-yl]oxyphenyl]-2-(4-fluorophenyl)-3-oxopyridazine-4-carboxamide is sourced from PubChem (CID 68515088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).