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

C26H20ClF5N2O5 — CID 134261991

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

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid (PubChem CID 134261991) has the molecular formula C26H20ClF5N2O5 and a molecular weight of 570.90 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid
• PubChem CID: 134261991
• Molecular Formula: C26H20ClF5N2O5
• Molecular Weight: 570.90 g/mol
• Exact Mass: 570.10
• IUPAC Name: 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C(CC2CC(F)(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
• InChI: InChI=1S/C26H20ClF5N2O5/c27-18-6-8-20(39-25(29)30)21(22(18)28)15-3-7-19(34(38)12-15)17(9-13-10-26(31,32)11-13)23(35)33-16-4-1-14(2-5-16)24(36)37/h1-8,12-13,17,25H,9-11H2,(H,33,35)(H,36,37)
• InChIKey: BHJAKKAIHULLLP-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 102.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.90
LogP ≤ 5	6.24
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-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid?

The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid (CID 134261991) is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]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-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid?

The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC(F)(F)C2)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-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid?

The InChIKey is BHJAKKAIHULLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF5N2O5/c27-18-6-8-20(39-25(29)30)21(22(18)28)15-3-7-19(34(38)12-15)17(9-13-10-26(31,32)11-13)23(35)33-16-4-1-14(2-5-16)24(36)37/h1-8,12-13,17,25H,9-11H2,(H,33,35)(H,36,37).

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

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid has a molecular weight of 570.90 g/mol, XLogP of 6.24, 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-(3,3-difluorocyclobutyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).