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

C22H21F3N4O11P2 — CID 138699023

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

1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (PubChem CID 138699023) has the molecular formula C22H21F3N4O11P2 and a molecular weight of 636.37 g/mol. Its IUPAC name is 1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• PubChem CID: 138699023
• Molecular Formula: C22H21F3N4O11P2
• Molecular Weight: 636.37 g/mol
• Exact Mass: 636.06
• IUPAC Name: 1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid
• SMILES: CC(OC(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1)(P(=O)(O)O)P(=O)(O)O
• InChI: InChI=1S/C22H21F3N4O11P2/c1-22(41(34,35)36,42(37,38)39)40-21(33)26-11-4-5-28(8-11)19-15(25)7-12-17(30)13(20(31)32)9-29(18(12)27-19)16-3-2-10(23)6-14(16)24/h2-3,6-7,9,11H,4-5,8H2,1H3,(H,26,33)(H,31,32)(H2,34,35,36)(H2,37,38,39)
• InChIKey: XTDHGTBWAIXYID-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 228.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.37
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid (CID 138699023) is 1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid.

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

The canonical SMILES for 1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is CC(OC(=O)NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1)(P(=O)(O)O)P(=O)(O)O.

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

The InChIKey is XTDHGTBWAIXYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O11P2/c1-22(41(34,35)36,42(37,38)39)40-21(33)26-11-4-5-28(8-11)19-15(25)7-12-17(30)13(20(31)32)9-29(18(12)27-19)16-3-2-10(23)6-14(16)24/h2-3,6-7,9,11H,4-5,8H2,1H3,(H,26,33)(H,31,32)(H2,34,35,36)(H2,37,38,39).

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

1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 636.37 g/mol, XLogP of 1.84, 7 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-difluorophenyl)-7-[3-(1,1-diphosphonoethoxycarbonylamino)pyrrolidin-1-yl]-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 138699023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).