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

C26H19ClF3N3O4 — CID 134261973

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

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid (PubChem CID 134261973) has the molecular formula C26H19ClF3N3O4 and a molecular weight of 529.90 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid
• PubChem CID: 134261973
• Molecular Formula: C26H19ClF3N3O4
• Molecular Weight: 529.90 g/mol
• Exact Mass: 529.10
• IUPAC Name: 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid
• SMILES: N#CC1(CC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])CC1
• InChI: InChI=1S/C26H19ClF3N3O4/c27-19-7-6-17(23(29)30)21(22(19)28)15-3-8-20(33(37)12-15)18(11-26(13-31)9-10-26)24(34)32-16-4-1-14(2-5-16)25(35)36/h1-8,12,18,23H,9-11H2,(H,32,34)(H,35,36)
• InChIKey: SKWZOYIDTMUKRB-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 117.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.90
LogP ≤ 5	5.83
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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid (CID 134261973) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)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-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid is N#CC1(CC(C(=O)Nc2ccc(C(=O)O)cc2)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-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid?

The InChIKey is SKWZOYIDTMUKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClF3N3O4/c27-19-7-6-17(23(29)30)21(22(19)28)15-3-8-20(33(37)12-15)18(11-26(13-31)9-10-26)24(34)32-16-4-1-14(2-5-16)25(35)36/h1-8,12,18,23H,9-11H2,(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-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid?

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid has a molecular weight of 529.90 g/mol, XLogP of 5.83, 8 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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(1-cyanocyclopropyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).