7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

C22H21F3N4O3 — CID 23364549

About 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid

7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 23364549) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 23364549
• Molecular Formula: C22H21F3N4O3
• Molecular Weight: 446.43 g/mol
• Exact Mass: 446.16
• IUPAC Name: 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: Cc1c(F)c(N2CCC(C(C)N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F
• InChI: InChI=1S/C22H21F3N4O3/c1-10-17-19(30)14(22(31)32)9-29(16-4-3-13(23)7-15(16)24)20(17)27-21(18(10)25)28-6-5-12(8-28)11(2)26/h3-4,7,9,11-12H,5-6,8,26H2,1-2H3,(H,31,32)
• InChIKey: JEDSFXYRJNWAIN-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 101.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.43
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The IUPAC name of 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 23364549) is 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid.

What is the SMILES notation for 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The canonical SMILES for 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is Cc1c(F)c(N2CCC(C(C)N)C2)nc2c1c(=O)c(C(=O)O)cn2-c1ccc(F)cc1F.

What is the InChIKey of 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

The InChIKey is JEDSFXYRJNWAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-10-17-19(30)14(22(31)32)9-29(16-4-3-13(23)7-15(16)24)20(17)27-21(18(10)25)28-6-5-12(8-28)11(2)26/h3-4,7,9,11-12H,5-6,8,26H2,1-2H3,(H,31,32).

What are the key properties of 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid?

7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1-aminoethyl)pyrrolidin-1-yl]-1-(2,4-difluorophenyl)-6-fluoro-5-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 23364549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).