2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone

C29H22F2N4O4 — CID 167668825

About 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone

2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone (PubChem CID 167668825) has the molecular formula C29H22F2N4O4 and a molecular weight of 528.52 g/mol. Its IUPAC name is 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone
• PubChem CID: 167668825
• Molecular Formula: C29H22F2N4O4
• Molecular Weight: 528.52 g/mol
• Exact Mass: 528.16
• IUPAC Name: 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone
• SMILES: COc1cc2nccc(Oc3ccc(CC(=O)c4cnc(C)c(-c5ccc(F)cc5)n4)cc3F)c2nc1OC
• InChI: InChI=1S/C29H22F2N4O4/c1-16-27(18-5-7-19(30)8-6-18)34-22(15-33-16)23(36)13-17-4-9-24(20(31)12-17)39-25-10-11-32-21-14-26(37-2)29(38-3)35-28(21)25/h4-12,14-15H,13H2,1-3H3
• InChIKey: TUKWLDVHSVTLMX-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 96.32 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.52
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone?

The IUPAC name of 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone (CID 167668825) is 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone.

What is the SMILES notation for 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone?

The canonical SMILES for 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone is COc1cc2nccc(Oc3ccc(CC(=O)c4cnc(C)c(-c5ccc(F)cc5)n4)cc3F)c2nc1OC.

What is the InChIKey of 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone?

The InChIKey is TUKWLDVHSVTLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4O4/c1-16-27(18-5-7-19(30)8-6-18)34-22(15-33-16)23(36)13-17-4-9-24(20(31)12-17)39-25-10-11-32-21-14-26(37-2)29(38-3)35-28(21)25/h4-12,14-15H,13H2,1-3H3.

What are the key properties of 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone?

2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone has a molecular weight of 528.52 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(6,7-dimethoxy-1,5-naphthyridin-4-yl)oxy]-3-fluorophenyl]-1-[6-(4-fluorophenyl)-5-methylpyrazin-2-yl]ethanone is sourced from PubChem (CID 167668825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).