ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

C31H25F3N4O3 — CID 68990928

About ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 68990928) has the molecular formula C31H25F3N4O3 and a molecular weight of 558.56 g/mol. Its IUPAC name is ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 68990928
• Molecular Formula: C31H25F3N4O3
• Molecular Weight: 558.56 g/mol
• Exact Mass: 558.19
• IUPAC Name: ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(-c3cc4n(c3)CCN(Cc3ccccc3)C4)c(F)cc2c1=O
• InChI: InChI=1S/C31H25F3N4O3/c1-2-41-31(40)24-18-38(27-9-8-21(32)13-25(27)33)30-23(29(24)39)14-26(34)28(35-30)20-12-22-17-36(10-11-37(22)16-20)15-19-6-4-3-5-7-19/h3-9,12-14,16,18H,2,10-11,15,17H2,1H3
• InChIKey: GMHJUBQHYALUJA-UHFFFAOYSA-N
• XLogP: 5.46
• TPSA: 69.36 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.56
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate (CID 68990928) is ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2F)c2nc(-c3cc4n(c3)CCN(Cc3ccccc3)C4)c(F)cc2c1=O.

What is the InChIKey of ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is GMHJUBQHYALUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N4O3/c1-2-41-31(40)24-18-38(27-9-8-21(32)13-25(27)33)30-23(29(24)39)14-26(34)28(35-30)20-12-22-17-36(10-11-37(22)16-20)15-19-6-4-3-5-7-19/h3-9,12-14,16,18H,2,10-11,15,17H2,1H3.

What are the key properties of ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 558.56 g/mol, XLogP of 5.46, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(2-benzyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-7-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 68990928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).