5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one

C29H20F3N3O4 — CID 167569712

About 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one

5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one (PubChem CID 167569712) has the molecular formula C29H20F3N3O4 and a molecular weight of 531.49 g/mol. Its IUPAC name is 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

• Compound Name: 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one
• PubChem CID: 167569712
• Molecular Formula: C29H20F3N3O4
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.14
• IUPAC Name: 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one
• SMILES: COc1cnc2c(Oc3ccc(CC(=O)c4c(C)[nH]cc(-c5ccc(F)c(F)c5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C29H20F3N3O4/c1-15-27(29(37)19(14-34-15)17-4-5-20(30)21(31)11-17)24(36)10-16-3-6-25(22(32)9-16)39-26-7-8-33-23-12-18(38-2)13-35-28(23)26/h3-9,11-14H,10H2,1-2H3,(H,34,37)
• InChIKey: FSZLLPPZNYYCAO-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one?

The IUPAC name of 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one (CID 167569712) is 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one.

What is the SMILES notation for 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one?

The canonical SMILES for 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one is COc1cnc2c(Oc3ccc(CC(=O)c4c(C)[nH]cc(-c5ccc(F)c(F)c5)c4=O)cc3F)ccnc2c1.

What is the InChIKey of 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one?

The InChIKey is FSZLLPPZNYYCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20F3N3O4/c1-15-27(29(37)19(14-34-15)17-4-5-20(30)21(31)11-17)24(36)10-16-3-6-25(22(32)9-16)39-26-7-8-33-23-12-18(38-2)13-35-28(23)26/h3-9,11-14H,10H2,1-2H3,(H,34,37).

What are the key properties of 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one?

5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 531.49 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-difluorophenyl)-3-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 167569712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).