ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate

C22H21F2N5O4 — CID 18985315

About ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate

ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate (PubChem CID 18985315) has the molecular formula C22H21F2N5O4 and a molecular weight of 457.44 g/mol. Its IUPAC name is ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
• PubChem CID: 18985315
• Molecular Formula: C22H21F2N5O4
• Molecular Weight: 457.44 g/mol
• Exact Mass: 457.16
• IUPAC Name: ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate
• SMILES: CCOC(=O)c1cn(-c2ccc(F)cn2)c2nc(N3CCC(NC(C)=O)C3)c(F)cc2c1=O
• InChI: InChI=1S/C22H21F2N5O4/c1-3-33-22(32)16-11-29(18-5-4-13(23)9-25-18)20-15(19(16)31)8-17(24)21(27-20)28-7-6-14(10-28)26-12(2)30/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,26,30)
• InChIKey: JNDCOPYSLYEELM-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.44
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate?

The IUPAC name of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate (CID 18985315) is ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate.

What is the SMILES notation for ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate?

The canonical SMILES for ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cn2)c2nc(N3CCC(NC(C)=O)C3)c(F)cc2c1=O.

What is the InChIKey of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate?

The InChIKey is JNDCOPYSLYEELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N5O4/c1-3-33-22(32)16-11-29(18-5-4-13(23)9-25-18)20-15(19(16)31)8-17(24)21(27-20)28-7-6-14(10-28)26-12(2)30/h4-5,8-9,11,14H,3,6-7,10H2,1-2H3,(H,26,30).

What are the key properties of ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate?

ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate has a molecular weight of 457.44 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-(3-acetamidopyrrolidin-1-yl)-6-fluoro-1-(5-fluoro-2-pyridinyl)-4-oxo-1,8-naphthyridine-3-carboxylate is sourced from PubChem (CID 18985315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).