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

C26H21ClF4N2O5 — CID 134262004

IUPAC4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C26H21ClF4N2O5/c27-19-6-8-21(38-26(30)31)22(23(19)29)15-3-7-20(33(37)12-15)18(11-13-9-16(28)10-13)24(34)32-17-4-1-14(2-5-17)25(35)36/h1-8,12-13,16,18,26H,9-11H2,(H,32,34)(H,35,36)
InChIKeyWXUVDQBEULMFNR-UHFFFAOYSA-N
MW552.91 g/mol
LogP5.94
Rot. Bonds9

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

4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid (PubChem CID 134262004) has the molecular formula C26H21ClF4N2O5 and a molecular weight of 552.91 g/mol. Its IUPAC name is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid
PubChem CID134262004
Molecular FormulaC26H21ClF4N2O5
Molecular Weight552.91 g/mol
Exact Mass552.11
IUPAC Name4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)C(CC2CC(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C26H21ClF4N2O5/c27-19-6-8-21(38-26(30)31)22(23(19)29)15-3-7-20(33(37)12-15)18(11-13-9-16(28)10-13)24(34)32-17-4-1-14(2-5-17)25(35)36/h1-8,12-13,16,18,26H,9-11H2,(H,32,34)(H,35,36)
InChIKeyWXUVDQBEULMFNR-UHFFFAOYSA-N
XLogP5.94
TPSA102.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.91
LogP ≤ 55.94
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-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid (CID 134262004) is 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)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-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)C(CC2CC(F)C2)c2ccc(-c3c(OC(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.
What is the InChIKey of 4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid?
The InChIKey is WXUVDQBEULMFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClF4N2O5/c27-19-6-8-21(38-26(30)31)22(23(19)29)15-3-7-20(33(37)12-15)18(11-13-9-16(28)10-13)24(34)32-17-4-1-14(2-5-17)25(35)36/h1-8,12-13,16,18,26H,9-11H2,(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-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid?
4-[[2-[5-[3-chloro-6-(difluoromethoxy)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid has a molecular weight of 552.91 g/mol, XLogP of 5.94, 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-(3-fluorocyclobutyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 134262004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).