ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

C22H23F5N4O4 — CID 22837827

About ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 22837827) has the molecular formula C22H23F5N4O4 and a molecular weight of 502.44 g/mol. Its IUPAC name is ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 22837827
• Molecular Formula: C22H23F5N4O4
• Molecular Weight: 502.44 g/mol
• Exact Mass: 502.16
• IUPAC Name: ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2nc(N3C[C@H](CN(C)C(=O)C(F)(F)F)[C@H](F)C3)c(F)cc2c1=O
• InChI: InChI=1S/C22H23F5N4O4/c1-3-35-20(33)14-9-31(12-4-5-12)18-13(17(14)32)6-15(23)19(28-18)30-8-11(16(24)10-30)7-29(2)21(34)22(25,26)27/h6,9,11-12,16H,3-5,7-8,10H2,1-2H3/t11-,16+/m0/s1
• InChIKey: QGMBLKMCNUSVHF-MEDUHNTESA-N
• XLogP: 2.84
• TPSA: 84.74 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate (CID 22837827) is ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2nc(N3C[C@H](CN(C)C(=O)C(F)(F)F)[C@H](F)C3)c(F)cc2c1=O.

What is the InChIKey of ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is QGMBLKMCNUSVHF-MEDUHNTESA-N. The full InChI is InChI=1S/C22H23F5N4O4/c1-3-35-20(33)14-9-31(12-4-5-12)18-13(17(14)32)6-15(23)19(28-18)30-8-11(16(24)10-30)7-29(2)21(34)22(25,26)27/h6,9,11-12,16H,3-5,7-8,10H2,1-2H3/t11-,16+/m0/s1.

What are the key properties of ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 502.44 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-cyclopropyl-6-fluoro-7-[(3S,4R)-3-fluoro-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidin-1-yl]-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 22837827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).