4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid

C25H18ClF5N2O4 — CID 134261971

About 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid (PubChem CID 134261971) has the molecular formula C25H18ClF5N2O4 and a molecular weight of 540.87 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid
• PubChem CID: 134261971
• Molecular Formula: C25H18ClF5N2O4
• Molecular Weight: 540.87 g/mol
• Exact Mass: 540.09
• IUPAC Name: 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C(CC2CC2(F)F)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C25H18ClF5N2O4/c26-18-7-6-16(22(28)29)20(21(18)27)13-3-8-19(33(37)11-13)17(9-14-10-25(14,30)31)23(34)32-15-4-1-12(2-5-15)24(35)36/h1-8,11,14,17,22H,9-10H2,(H,32,34)(H,35,36)
• InChIKey: SVGPLAPXCSQTJI-UHFFFAOYSA-N
• XLogP: 6.18
• 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	540.87
LogP ≤ 5	6.18
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-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid (CID 134261971) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid.

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

The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2(F)F)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.

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

The InChIKey is SVGPLAPXCSQTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF5N2O4/c26-18-7-6-16(22(28)29)20(21(18)27)13-3-8-19(33(37)11-13)17(9-14-10-25(14,30)31)23(34)32-15-4-1-12(2-5-15)24(35)36/h1-8,11,14,17,22H,9-10H2,(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-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid?

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid has a molecular weight of 540.87 g/mol, XLogP of 6.18, 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-(2,2-difluorocyclopropyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).