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

C25H19ClF4N2O5 — CID 134261876

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

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid (PubChem CID 134261876) has the molecular formula C25H19ClF4N2O5 and a molecular weight of 538.88 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid
• PubChem CID: 134261876
• Molecular Formula: C25H19ClF4N2O5
• Molecular Weight: 538.88 g/mol
• Exact Mass: 538.09
• IUPAC Name: 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid
• SMILES: O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F
• InChI: InChI=1S/C25H19ClF4N2O5/c26-17-6-8-20(37-25(29)30)21(22(17)28)13-3-7-19(32(36)11-13)16(9-12-1-2-12)23(33)31-14-4-5-15(24(34)35)18(27)10-14/h3-8,10-12,16,25H,1-2,9H2,(H,31,33)(H,34,35)
• InChIKey: LRECJFITXRQCOV-UHFFFAOYSA-N
• XLogP: 5.74
• 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	538.88
LogP ≤ 5	5.74
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-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?

The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid (CID 134261876) is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid.

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

The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1F.

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

The InChIKey is LRECJFITXRQCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N2O5/c26-17-6-8-20(37-25(29)30)21(22(17)28)13-3-7-19(32(36)11-13)16(9-12-1-2-12)23(33)31-14-4-5-15(24(34)35)18(27)10-14/h3-8,10-12,16,25H,1-2,9H2,(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-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid?

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid has a molecular weight of 538.88 g/mol, XLogP of 5.74, 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-cyclopropylpropanoyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 134261876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).