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

C29H18F5N3O4 — CID 167598406

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

5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one (PubChem CID 167598406) has the molecular formula C29H18F5N3O4 and a molecular weight of 567.47 g/mol. Its IUPAC name is 5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one.

Molecular Properties

• Compound Name: 5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one
• PubChem CID: 167598406
• Molecular Formula: C29H18F5N3O4
• Molecular Weight: 567.47 g/mol
• Exact Mass: 567.12
• IUPAC Name: 5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one
• SMILES: COc1cnc2c(Oc3ccc(CC(=O)c4c[nH]c(C(F)(F)F)c(-c5ccc(F)cc5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C29H18F5N3O4/c1-40-18-12-21-26(36-13-18)24(8-9-35-21)41-23-7-2-15(10-20(23)31)11-22(38)19-14-37-28(29(32,33)34)25(27(19)39)16-3-5-17(30)6-4-16/h2-10,12-14H,11H2,1H3,(H,37,39)
• InChIKey: JJTMRZWFGRAELF-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.47
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one (CID 167598406) is 5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one.

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

The canonical SMILES for 5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one is COc1cnc2c(Oc3ccc(CC(=O)c4c[nH]c(C(F)(F)F)c(-c5ccc(F)cc5)c4=O)cc3F)ccnc2c1.

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

The InChIKey is JJTMRZWFGRAELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F5N3O4/c1-40-18-12-21-26(36-13-18)24(8-9-35-21)41-23-7-2-15(10-20(23)31)11-22(38)19-14-37-28(29(32,33)34)25(27(19)39)16-3-5-17(30)6-4-16/h2-10,12-14H,11H2,1H3,(H,37,39).

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

5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one has a molecular weight of 567.47 g/mol, XLogP of 6.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-2-(trifluoromethyl)-1H-pyridin-4-one is sourced from PubChem (CID 167598406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).