[2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate

C23H24F2N4O6S — CID 89266832

About [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate

[2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 89266832) has the molecular formula C23H24F2N4O6S and a molecular weight of 522.53 g/mol. Its IUPAC name is [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate
• PubChem CID: 89266832
• Molecular Formula: C23H24F2N4O6S
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.14
• IUPAC Name: [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate
• SMILES: COC(OC(=O)[C@@H]1CCCN1S(=O)(=O)c1nccn1C)(c1ccccc1)C(F)(F)c1cccc[n+]1[O-]
• InChI: InChI=1S/C23H24F2N4O6S/c1-27-16-13-26-21(27)36(32,33)29-15-8-11-18(29)20(30)35-23(34-2,17-9-4-3-5-10-17)22(24,25)19-12-6-7-14-28(19)31/h3-7,9-10,12-14,16,18H,8,11,15H2,1-2H3/t18-,23?/m0/s1
• InChIKey: MJFIBGHLROAMRQ-XNUZUHMRSA-N
• XLogP: 2.04
• TPSA: 117.67 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	2.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate?

The IUPAC name of [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate (CID 89266832) is [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate.

What is the SMILES notation for [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate?

The canonical SMILES for [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate is COC(OC(=O)[C@@H]1CCCN1S(=O)(=O)c1nccn1C)(c1ccccc1)C(F)(F)c1cccc[n+]1[O-].

What is the InChIKey of [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate?

The InChIKey is MJFIBGHLROAMRQ-XNUZUHMRSA-N. The full InChI is InChI=1S/C23H24F2N4O6S/c1-27-16-13-26-21(27)36(32,33)29-15-8-11-18(29)20(30)35-23(34-2,17-9-4-3-5-10-17)22(24,25)19-12-6-7-14-28(19)31/h3-7,9-10,12-14,16,18H,8,11,15H2,1-2H3/t18-,23?/m0/s1.

What are the key properties of [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate?

[2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 522.53 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2,2-difluoro-1-methoxy-2-(1-oxidopyridin-1-ium-2-yl)-1-phenylethyl] (2S)-1-(1-methylimidazol-2-yl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 89266832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).