7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

C23H20F4N4O3 — CID 66704788

About 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 66704788) has the molecular formula C23H20F4N4O3 and a molecular weight of 476.43 g/mol. Its IUPAC name is 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 66704788
• Molecular Formula: C23H20F4N4O3
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.15
• IUPAC Name: 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H](CNC4CC4)[C@H](F)C3)c(F)cc2c1=O
• InChI: InChI=1S/C23H20F4N4O3/c24-12-1-4-19(16(25)5-12)31-9-15(23(33)34)20(32)14-6-17(26)22(29-21(14)31)30-8-11(18(27)10-30)7-28-13-2-3-13/h1,4-6,9,11,13,18,28H,2-3,7-8,10H2,(H,33,34)/t11-,18-/m1/s1
• InChIKey: PDRKXMNYSQGAGE-ADLMAVQZSA-N
• XLogP: 3.03
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 66704788) is 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is O=C(O)c1cn(-c2ccc(F)cc2F)c2nc(N3C[C@@H](CNC4CC4)[C@H](F)C3)c(F)cc2c1=O.

What is the InChIKey of 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is PDRKXMNYSQGAGE-ADLMAVQZSA-N. The full InChI is InChI=1S/C23H20F4N4O3/c24-12-1-4-19(16(25)5-12)31-9-15(23(33)34)20(32)14-6-17(26)22(29-21(14)31)30-8-11(18(27)10-30)7-28-13-2-3-13/h1,4-6,9,11,13,18,28H,2-3,7-8,10H2,(H,33,34)/t11-,18-/m1/s1.

What are the key properties of 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 476.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3R,4S)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 66704788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).