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

C28H24ClF3N2O6 — CID 134262026

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

4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-oxocyclohexyl)propanoyl]amino]benzoic acid (PubChem CID 134262026) has the molecular formula C28H24ClF3N2O6 and a molecular weight of 576.96 g/mol. Its IUPAC name is 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-oxocyclohexyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-oxocyclohexyl)propanoyl]amino]benzoic acid
• PubChem CID: 134262026
• Molecular Formula: C28H24ClF3N2O6
• Molecular Weight: 576.96 g/mol
• Exact Mass: 576.13
• IUPAC Name: 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-oxocyclohexyl)propanoyl]amino]benzoic acid
• SMILES: O=C1CCC(C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])CC1
• InChI: InChI=1S/C28H24ClF3N2O6/c29-21-10-12-23(40-28(31)32)24(25(21)30)17-5-11-22(34(39)14-17)20(13-15-1-8-19(35)9-2-15)26(36)33-18-6-3-16(4-7-18)27(37)38/h3-7,10-12,14-15,20,28H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t20-/m0/s1
• InChIKey: NKKYHDDBOFIQFZ-FQEVSTJZSA-N
• XLogP: 5.95
• TPSA: 119.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.96
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-(4-oxocyclohexyl)propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-oxocyclohexyl)propanoyl]amino]benzoic acid (CID 134262026) is 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-oxocyclohexyl)propanoyl]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-(4-oxocyclohexyl)propanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-oxocyclohexyl)propanoyl]amino]benzoic acid is O=C1CCC(C[C@H](C(=O)Nc2ccc(C(=O)O)cc2)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-(4-oxocyclohexyl)propanoyl]amino]benzoic acid?

The InChIKey is NKKYHDDBOFIQFZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H24ClF3N2O6/c29-21-10-12-23(40-28(31)32)24(25(21)30)17-5-11-22(34(39)14-17)20(13-15-1-8-19(35)9-2-15)26(36)33-18-6-3-16(4-7-18)27(37)38/h3-7,10-12,14-15,20,28H,1-2,8-9,13H2,(H,33,36)(H,37,38)/t20-/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-(4-oxocyclohexyl)propanoyl]amino]benzoic acid?

4-[[(2S)-2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(4-oxocyclohexyl)propanoyl]amino]benzoic acid has a molecular weight of 576.96 g/mol, XLogP of 5.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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-(4-oxocyclohexyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134262026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).