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

C26H22ClF3N2O4 — CID 134261992

IUPAC4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CCC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C26H22ClF3N2O4/c27-20-10-9-18(24(29)30)22(23(20)28)16-6-11-21(32(36)13-16)19(12-14-2-1-3-14)25(33)31-17-7-4-15(5-8-17)26(34)35/h4-11,13-14,19,24H,1-3,12H2,(H,31,33)(H,34,35)/t19-/m1/s1
InChIKeyQELFRIHVHVRUFC-LJQANCHMSA-N
MW518.92 g/mol
LogP6.33
Rot. Bonds8

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

4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid (PubChem CID 134261992) has the molecular formula C26H22ClF3N2O4 and a molecular weight of 518.92 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid
PubChem CID134261992
Molecular FormulaC26H22ClF3N2O4
Molecular Weight518.92 g/mol
Exact Mass518.12
IUPAC Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CCC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C26H22ClF3N2O4/c27-20-10-9-18(24(29)30)22(23(20)28)16-6-11-21(32(36)13-16)19(12-14-2-1-3-14)25(33)31-17-7-4-15(5-8-17)26(34)35/h4-11,13-14,19,24H,1-3,12H2,(H,31,33)(H,34,35)/t19-/m1/s1
InChIKeyQELFRIHVHVRUFC-LJQANCHMSA-N
XLogP6.33
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid (CID 134261992) is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](CC2CCC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1.
What is the InChIKey of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid?
The InChIKey is QELFRIHVHVRUFC-LJQANCHMSA-N. The full InChI is InChI=1S/C26H22ClF3N2O4/c27-20-10-9-18(24(29)30)22(23(20)28)16-6-11-21(32(36)13-16)19(12-14-2-1-3-14)25(33)31-17-7-4-15(5-8-17)26(34)35/h4-11,13-14,19,24H,1-3,12H2,(H,31,33)(H,34,35)/t19-/m1/s1.
What are the key properties of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid?
4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid has a molecular weight of 518.92 g/mol, XLogP of 6.33, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclobutylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 134261992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).