4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane

C27H26ClFN3O4+ — CID 144970083

About 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane

4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane (PubChem CID 144970083) has the molecular formula C27H26ClFN3O4+ and a molecular weight of 510.97 g/mol. Its IUPAC name is 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane.

Molecular Properties

• Compound Name: 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane
• PubChem CID: 144970083
• Molecular Formula: C27H26ClFN3O4+
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.16
• IUPAC Name: 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane
• SMILES: CC.N#Cc1ccc(Cl)c(F)c1-c1ccc(C(CC2CC2)C(=O)Nc2ccc(C(=O)O)cc2)[n+](O)c1
• InChI: InChI=1S/C25H19ClFN3O4.C2H6/c26-20-9-5-16(12-28)22(23(20)27)17-6-10-21(30(34)13-17)19(11-14-1-2-14)24(31)29-18-7-3-15(4-8-18)25(32)33;1-2/h3-10,13-14,19H,1-2,11H2,(H2-,29,31,32,33,34);1-2H3/p+1
• InChIKey: FNVWVUCLDJKHHJ-UHFFFAOYSA-O
• XLogP: 5.79
• TPSA: 114.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', '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-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane?

The IUPAC name of 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane (CID 144970083) is 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane.

What is the SMILES notation for 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane?

The canonical SMILES for 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane is CC.N#Cc1ccc(Cl)c(F)c1-c1ccc(C(CC2CC2)C(=O)Nc2ccc(C(=O)O)cc2)[n+](O)c1.

What is the InChIKey of 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane?

The InChIKey is FNVWVUCLDJKHHJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H19ClFN3O4.C2H6/c26-20-9-5-16(12-28)22(23(20)27)17-6-10-21(30(34)13-17)19(11-14-1-2-14)24(31)29-18-7-3-15(4-8-18)25(32)33;1-2/h3-10,13-14,19H,1-2,11H2,(H2-,29,31,32,33,34);1-2H3/p+1.

What are the key properties of 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane?

4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane has a molecular weight of 510.97 g/mol, XLogP of 5.79, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-(3-chloro-6-cyano-2-fluorophenyl)-1-hydroxypyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid;ethane is sourced from PubChem (CID 144970083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).