4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid

C27H24ClF3N2O5 — CID 140845329

About 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid

4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid (PubChem CID 140845329) has the molecular formula C27H24ClF3N2O5 and a molecular weight of 548.95 g/mol. Its IUPAC name is 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid
• PubChem CID: 140845329
• Molecular Formula: C27H24ClF3N2O5
• Molecular Weight: 548.95 g/mol
• Exact Mass: 548.13
• IUPAC Name: 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)[C@@H](CC2CCCC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C27H24ClF3N2O5/c28-20-10-12-22(38-27(30)31)23(24(20)29)17-7-11-21(33(37)14-17)19(13-15-3-1-2-4-15)25(34)32-18-8-5-16(6-9-18)26(35)36/h5-12,14-15,19,27H,1-4,13H2,(H,32,34)(H,35,36)/t19-/m0/s1
• InChIKey: WEDNVWIHKKHMLF-IBGZPJMESA-N
• XLogP: 6.38
• TPSA: 102.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.95
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid (CID 140845329) is 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid.

What is the SMILES notation for 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H](CC2CCCC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

What is the InChIKey of 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid?

The InChIKey is WEDNVWIHKKHMLF-IBGZPJMESA-N. The full InChI is InChI=1S/C27H24ClF3N2O5/c28-20-10-12-22(38-27(30)31)23(24(20)29)17-7-11-21(33(37)14-17)19(13-15-3-1-2-4-15)25(34)32-18-8-5-16(6-9-18)26(35)36/h5-12,14-15,19,27H,1-4,13H2,(H,32,34)(H,35,36)/t19-/m0/s1.

What are the key properties of 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid?

4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid has a molecular weight of 548.95 g/mol, XLogP of 6.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopentylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 140845329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).