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

C26H22ClF3N2O5 — CID 134261968

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

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid (PubChem CID 134261968) has the molecular formula C26H22ClF3N2O5 and a molecular weight of 534.92 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid
• PubChem CID: 134261968
• Molecular Formula: C26H22ClF3N2O5
• Molecular Weight: 534.92 g/mol
• Exact Mass: 534.12
• IUPAC Name: 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C(CC2CCC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C26H22ClF3N2O5/c27-19-9-11-21(37-26(29)30)22(23(19)28)16-6-10-20(32(36)13-16)18(12-14-2-1-3-14)24(33)31-17-7-4-15(5-8-17)25(34)35/h4-11,13-14,18,26H,1-3,12H2,(H,31,33)(H,34,35)
• InChIKey: SMVANVUZBHIRKH-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 102.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.92
LogP ≤ 5	5.99
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-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid (CID 134261968) is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CCC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

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

The InChIKey is SMVANVUZBHIRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClF3N2O5/c27-19-9-11-21(37-26(29)30)22(23(19)28)16-6-10-20(32(36)13-16)18(12-14-2-1-3-14)24(33)31-17-7-4-15(5-8-17)25(34)35/h4-11,13-14,18,26H,1-3,12H2,(H,31,33)(H,34,35).

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

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid has a molecular weight of 534.92 g/mol, XLogP of 5.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 134261968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).