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

C29H20ClF2N3O4 — CID 167640769

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

2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one (PubChem CID 167640769) has the molecular formula C29H20ClF2N3O4 and a molecular weight of 547.95 g/mol. Its IUPAC name is 2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one.

Molecular Properties

• Compound Name: 2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one
• PubChem CID: 167640769
• Molecular Formula: C29H20ClF2N3O4
• Molecular Weight: 547.95 g/mol
• Exact Mass: 547.11
• IUPAC Name: 2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one
• SMILES: COc1cnc2c(Oc3ccc(CC(=O)c4cn(C)c(Cl)c(-c5ccc(F)cc5)c4=O)cc3F)ccnc2c1
• InChI: InChI=1S/C29H20ClF2N3O4/c1-35-15-20(28(37)26(29(35)30)17-4-6-18(31)7-5-17)23(36)12-16-3-8-24(21(32)11-16)39-25-9-10-33-22-13-19(38-2)14-34-27(22)25/h3-11,13-15H,12H2,1-2H3
• InChIKey: PDBVMUROSZYNAH-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 83.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.95
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one (CID 167640769) is 2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one.

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

The canonical SMILES for 2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one is COc1cnc2c(Oc3ccc(CC(=O)c4cn(C)c(Cl)c(-c5ccc(F)cc5)c4=O)cc3F)ccnc2c1.

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

The InChIKey is PDBVMUROSZYNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20ClF2N3O4/c1-35-15-20(28(37)26(29(35)30)17-4-6-18(31)7-5-17)23(36)12-16-3-8-24(21(32)11-16)39-25-9-10-33-22-13-19(38-2)14-34-27(22)25/h3-11,13-15H,12H2,1-2H3.

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

2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one has a molecular weight of 547.95 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-5-[2-[3-fluoro-4-[(7-methoxy-1,5-naphthyridin-4-yl)oxy]phenyl]acetyl]-3-(4-fluorophenyl)-1-methylpyridin-4-one is sourced from PubChem (CID 167640769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).