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

C28H25ClF3NO5 — CID 149003526

IUPAC4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid
SMILESCC1(C)CC1CC(C(=O)Cc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C28H25ClF3NO5/c1-28(2)13-18(28)12-19(22(34)11-15-3-5-16(6-4-15)26(35)36)21-9-7-17(14-33(21)37)24-23(38-27(31)32)10-8-20(29)25(24)30/h3-10,14,18-19,27H,11-13H2,1-2H3,(H,35,36)
InChIKeyQACZLNSLEZWCSC-UHFFFAOYSA-N
MW547.96 g/mol
LogP6.41
Rot. Bonds10

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

4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid (PubChem CID 149003526) 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-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid
PubChem CID149003526
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-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid
SMILESCC1(C)CC1CC(C(=O)Cc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C28H25ClF3NO5/c1-28(2)13-18(28)12-19(22(34)11-15-3-5-16(6-4-15)26(35)36)21-9-7-17(14-33(21)37)24-23(38-27(31)32)10-8-20(29)25(24)30/h3-10,14,18-19,27H,11-13H2,1-2H3,(H,35,36)
InChIKeyQACZLNSLEZWCSC-UHFFFAOYSA-N
XLogP6.41
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 ≤ 56.41
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

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
US10143681, Example 52
CID 134262153
US10143681, Example 111
CID 134262158

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-(2,2-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-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid (CID 149003526) is 4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-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-(2,2-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-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid is CC1(C)CC1CC(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-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid?
The InChIKey is QACZLNSLEZWCSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3NO5/c1-28(2)13-18(28)12-19(22(34)11-15-3-5-16(6-4-15)26(35)36)21-9-7-17(14-33(21)37)24-23(38-27(31)32)10-8-20(29)25(24)30/h3-10,14,18-19,27H,11-13H2,1-2H3,(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-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid?
4-[3-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-4-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid has a molecular weight of 547.96 g/mol, XLogP of 6.41, 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-(2,2-dimethylcyclopropyl)-2-oxobutyl]benzoic acid is sourced from PubChem (CID 149003526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).