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

C27H24ClF3N2O5 — CID 134262078

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid
SMILESCC1CCC1CC(C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36)
InChIKeyXJVNYKZAWRFCKD-UHFFFAOYSA-N
MW548.95 g/mol
LogP6.24
Rot. Bonds9

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

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid (PubChem CID 134262078) has the molecular formula C27H24ClF3N2O5 and a molecular weight of 548.95 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid
PubChem CID134262078
Molecular FormulaC27H24ClF3N2O5
Molecular Weight548.95 g/mol
Exact Mass548.13
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid
SMILESCC1CCC1CC(C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-]
InChIInChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36)
InChIKeyXJVNYKZAWRFCKD-UHFFFAOYSA-N
XLogP6.24
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 56.24
H-Bond Donors ≤ 52
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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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-(2-methylcyclobutyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid (CID 134262078) is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)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-(2-methylcyclobutyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid is CC1CCC1CC(C(=O)Nc1ccc(C(=O)O)cc1)c1ccc(-c2c(OC(F)F)ccc(Cl)c2F)c[n+]1[O-].
What is the InChIKey of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid?
The InChIKey is XJVNYKZAWRFCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O5/c1-14-2-3-16(14)12-19(25(34)32-18-7-4-15(5-8-18)26(35)36)21-10-6-17(13-33(21)37)23-22(38-27(30)31)11-9-20(28)24(23)29/h4-11,13-14,16,19,27H,2-3,12H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(2-methylcyclobutyl)propanoyl]amino]benzoic acid has a molecular weight of 548.95 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-(2-methylcyclobutyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134262078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).