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

C28H25ClF3NO5 — CID 158795618

IUPAC4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid
SMILESCC1C(C)C1CC(C(=O)Cc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C28H25ClF3NO5/c1-14-15(2)19(14)12-20(23(34)11-16-3-5-17(6-4-16)27(35)36)22-9-7-18(13-33(22)37)25-24(38-28(31)32)10-8-21(29)26(25)30/h3-10,13-15,19-20,28H,11-12H2,1-2H3,(H,35,36)
InChIKeyISVCCFGERPXYEZ-UHFFFAOYSA-N
MW547.96 g/mol
LogP6.27
Rot. Bonds10

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

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid (PubChem CID 158795618) has the molecular formula C28H25ClF3NO5 and a molecular weight of 547.96 g/mol. Its IUPAC name is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid
PubChem CID158795618
Molecular FormulaC28H25ClF3NO5
Molecular Weight547.96 g/mol
Exact Mass547.14
IUPAC Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid
SMILESCC1C(C)C1CC(C(=O)Cc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C28H25ClF3NO5/c1-14-15(2)19(14)12-20(23(34)11-16-3-5-17(6-4-16)27(35)36)22-9-7-18(13-33(22)37)25-24(38-28(31)32)10-8-21(29)26(25)30/h3-10,13-15,19-20,28H,11-12H2,1-2H3,(H,35,36)
InChIKeyISVCCFGERPXYEZ-UHFFFAOYSA-N
XLogP6.27
TPSA90.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.96
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-2-yl)benzoic acid
CID 11235389
3-(3-(2-(Benzyloxy)-5-chlorophenyl)pyridin-4-yl)benzoic acid
CID 11464169
5-(2-(2-(4-Fluorobenzyloxy)-5-chlorophenyl)cyclopent-1-enyl)-2-methylnicotinic acid
CID 44430775
US10143681, Example 18
CID 134261903
US10143681, Example 55
CID 134261917
US10143681, Example 14
CID 134261968
2-(1-((4-Carboxyphenyl)amino)-3-((1r,4r)-4-hydroxy-4-methylcyclohexyl)-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethoxy)-2-fluorophenyl)pyridine 1-oxide
CID 134261970
US10143681, Example 100
CID 134262025
2-(1-((4-Carboxyphenyl)amino)-3-cyclopropyl-1-oxopropan-2-yl)-5-(3-chloro-6-(difluoromethoxy)-2-fluorophenyl)-4-methoxypyridine 1-oxide
CID 134262031
US10143681, Example 56
CID 134262045
US10143681, Example 103
CID 134262078
US10143681, Example 35
CID 134262099

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid?
The IUPAC name of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid (CID 158795618) is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid.
What is the SMILES notation for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid?
The canonical SMILES for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid is CC1C(C)C1CC(C(=O)Cc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-].
What is the InChIKey of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid?
The InChIKey is ISVCCFGERPXYEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3NO5/c1-14-15(2)19(14)12-20(23(34)11-16-3-5-17(6-4-16)27(35)36)22-9-7-18(13-33(22)37)25-24(38-28(31)32)10-8-21(29)26(25)30/h3-10,13-15,19-20,28H,11-12H2,1-2H3,(H,35,36).
What are the key properties of 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid?
4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid has a molecular weight of 547.96 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,3-dimethylcyclopropyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 158795618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).