ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

C26H27F3N4O3 — CID 19694997

About ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 19694997) has the molecular formula C26H27F3N4O3 and a molecular weight of 500.52 g/mol. Its IUPAC name is ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 19694997
• Molecular Formula: C26H27F3N4O3
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.20
• IUPAC Name: ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(/N=C/C(C)(C)C)C3)c(F)cc2c1=O
• InChI: InChI=1S/C26H27F3N4O3/c1-5-36-25(35)18-13-33(21-7-6-15(27)10-19(21)28)23-17(22(18)34)11-20(29)24(31-23)32-9-8-16(12-32)30-14-26(2,3)4/h6-7,10-11,13-14,16H,5,8-9,12H2,1-4H3/b30-14+
• InChIKey: IEPAXTVBBCWEBX-AMVVHIIESA-N
• XLogP: 4.68
• TPSA: 76.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 19694997) is ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(N3CCC(/N=C/C(C)(C)C)C3)c(F)cc2c1=O.

What is the InChIKey of ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is IEPAXTVBBCWEBX-AMVVHIIESA-N. The full InChI is InChI=1S/C26H27F3N4O3/c1-5-36-25(35)18-13-33(21-7-6-15(27)10-19(21)28)23-17(22(18)34)11-20(29)24(31-23)32-9-8-16(12-32)30-14-26(2,3)4/h6-7,10-11,13-14,16H,5,8-9,12H2,1-4H3/b30-14+.

What are the key properties of ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 500.52 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-(2,4-difluorophenyl)-7-[3-(2,2-dimethylpropylideneamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 19694997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).