3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one

C30H24F2N4O4 — CID 167694041

About 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one

3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one (PubChem CID 167694041) has the molecular formula C30H24F2N4O4 and a molecular weight of 542.54 g/mol. Its IUPAC name is 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one.

Molecular Properties

• Compound Name: 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one
• PubChem CID: 167694041
• Molecular Formula: C30H24F2N4O4
• Molecular Weight: 542.54 g/mol
• Exact Mass: 542.18
• IUPAC Name: 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one
• SMILES: COc1cnc2c(Oc3ccc(CC(=O)c4nn(C)c(C)c(-c5ccc(F)cc5C)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C30H24F2N4O4/c1-16-11-19(31)6-7-21(16)27-17(2)36(3)35-29(30(27)38)24(37)13-18-5-8-25(22(32)12-18)40-26-9-10-33-23-14-20(39-4)15-34-28(23)26/h5-12,14-15H,13H2,1-4H3
• InChIKey: XJMBPGWHXYRBOR-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 96.20 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.54
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one?

The IUPAC name of 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one (CID 167694041) is 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one.

What is the SMILES notation for 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one?

The canonical SMILES for 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one is COc1cnc2c(Oc3ccc(CC(=O)c4nn(C)c(C)c(-c5ccc(F)cc5C)c4=O)cc3F)ccnc2c1.

What is the InChIKey of 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one?

The InChIKey is XJMBPGWHXYRBOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N4O4/c1-16-11-19(31)6-7-21(16)27-17(2)36(3)35-29(30(27)38)24(37)13-18-5-8-25(22(32)12-18)40-26-9-10-33-23-14-20(39-4)15-34-28(23)26/h5-12,14-15H,13H2,1-4H3.

What are the key properties of 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one?

3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one has a molecular weight of 542.54 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-5-(4-fluoro-2-methylphenyl)-1,6-dimethylpyridazin-4-one is sourced from PubChem (CID 167694041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).