1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one

C31H24F3N3O5 — CID 167578066

About 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one

1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one (PubChem CID 167578066) has the molecular formula C31H24F3N3O5 and a molecular weight of 575.54 g/mol. Its IUPAC name is 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one.

Molecular Properties

• Compound Name: 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one
• PubChem CID: 167578066
• Molecular Formula: C31H24F3N3O5
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.17
• IUPAC Name: 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)c4cn(C(F)F)c(C)c(-c5ccc(F)cc5)c4=O)cc3)c2nc1OC
• InChI: InChI=1S/C31H24F3N3O5/c1-17-27(19-6-8-20(32)9-7-19)29(39)22(16-37(17)31(33)34)24(38)14-18-4-10-21(11-5-18)42-25-12-13-35-23-15-26(40-2)30(41-3)36-28(23)25/h4-13,15-16,31H,14H2,1-3H3
• InChIKey: GUMYAQCWYITTFU-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 92.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one?

The IUPAC name of 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one (CID 167578066) is 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one.

What is the SMILES notation for 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one?

The canonical SMILES for 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one is COc1cc2nccc(Oc3ccc(CC(=O)c4cn(C(F)F)c(C)c(-c5ccc(F)cc5)c4=O)cc3)c2nc1OC.

What is the InChIKey of 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one?

The InChIKey is GUMYAQCWYITTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24F3N3O5/c1-17-27(19-6-8-20(32)9-7-19)29(39)22(16-37(17)31(33)34)24(38)14-18-4-10-21(11-5-18)42-25-12-13-35-23-15-26(40-2)30(41-3)36-28(23)25/h4-13,15-16,31H,14H2,1-3H3.

What are the key properties of 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one?

1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one has a molecular weight of 575.54 g/mol, XLogP of 6.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(difluoromethyl)-5-[2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-methylpyridin-4-one is sourced from PubChem (CID 167578066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).