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

C26H21ClF4N2O4 — CID 134261966

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

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid (PubChem CID 134261966) has the molecular formula C26H21ClF4N2O4 and a molecular weight of 536.91 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid
• PubChem CID: 134261966
• Molecular Formula: C26H21ClF4N2O4
• Molecular Weight: 536.91 g/mol
• Exact Mass: 536.11
• IUPAC Name: 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C(CC2CCC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F
• InChI: InChI=1S/C26H21ClF4N2O4/c27-19-8-7-17(24(30)31)22(23(19)29)14-4-9-21(33(37)12-14)18(10-13-2-1-3-13)25(34)32-15-5-6-16(26(35)36)20(28)11-15/h4-9,11-13,18,24H,1-3,10H2,(H,32,34)(H,35,36)
• InChIKey: LHPWAHFZZCZBHC-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 93.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.91
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid?

The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid (CID 134261966) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CCC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F.

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

The InChIKey is LHPWAHFZZCZBHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N2O4/c27-19-8-7-17(24(30)31)22(23(19)29)14-4-9-21(33(37)12-14)18(10-13-2-1-3-13)25(34)32-15-5-6-16(26(35)36)20(28)11-15/h4-9,11-13,18,24H,1-3,10H2,(H,32,34)(H,35,36).

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

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid has a molecular weight of 536.91 g/mol, XLogP of 6.47, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 134261966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).