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

C27H24ClF3N2O5 — CID 134261928

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid
SMILESCC1(O)CC(CC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])C1
InChIInChI=1S/C27H24ClF3N2O5/c1-27(37)11-14(12-27)10-19(25(34)32-17-5-2-15(3-6-17)26(35)36)21-9-4-16(13-33(21)38)22-18(24(30)31)7-8-20(28)23(22)29/h2-9,13-14,19,24,37H,10-12H2,1H3,(H,32,34)(H,35,36)
InChIKeyPGEJUVHVXIDCLU-UHFFFAOYSA-N
MW548.95 g/mol
LogP5.69
Rot. Bonds8

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

4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid (PubChem CID 134261928) has the molecular formula C27H24ClF3N2O5 and a molecular weight of 548.95 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid
PubChem CID134261928
Molecular FormulaC27H24ClF3N2O5
Molecular Weight548.95 g/mol
Exact Mass548.13
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid
SMILESCC1(O)CC(CC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])C1
InChIInChI=1S/C27H24ClF3N2O5/c1-27(37)11-14(12-27)10-19(25(34)32-17-5-2-15(3-6-17)26(35)36)21-9-4-16(13-33(21)38)22-18(24(30)31)7-8-20(28)23(22)29/h2-9,13-14,19,24,37H,10-12H2,1H3,(H,32,34)(H,35,36)
InChIKeyPGEJUVHVXIDCLU-UHFFFAOYSA-N
XLogP5.69
TPSA113.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.95
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid (CID 134261928) is 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid is CC1(O)CC(CC(C(=O)Nc2ccc(C(=O)O)cc2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])C1.
What is the InChIKey of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid?
The InChIKey is PGEJUVHVXIDCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N2O5/c1-27(37)11-14(12-27)10-19(25(34)32-17-5-2-15(3-6-17)26(35)36)21-9-4-16(13-33(21)38)22-18(24(30)31)7-8-20(28)23(22)29/h2-9,13-14,19,24,37H,10-12H2,1H3,(H,32,34)(H,35,36).
What are the key properties of 4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid has a molecular weight of 548.95 g/mol, XLogP of 5.69, 8 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-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-hydroxy-3-methylcyclobutyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134261928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).