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

C25H20ClF3N2O4 — CID 134261848

IUPAC4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C25H20ClF3N2O4/c26-19-9-8-17(23(28)29)21(22(19)27)15-5-10-20(31(35)12-15)18(11-13-1-2-13)24(32)30-16-6-3-14(4-7-16)25(33)34/h3-10,12-13,18,23H,1-2,11H2,(H,30,32)(H,33,34)/t18-/m1/s1
InChIKeyYTPAQVBXJDTTMW-GOSISDBHSA-N
MW504.89 g/mol
LogP5.94
Rot. Bonds8

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

4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (PubChem CID 134261848) has the molecular formula C25H20ClF3N2O4 and a molecular weight of 504.89 g/mol. Its IUPAC name is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
PubChem CID134261848
Molecular FormulaC25H20ClF3N2O4
Molecular Weight504.89 g/mol
Exact Mass504.11
IUPAC Name4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](CC2CC2)c2ccc(-c3c(C(F)F)ccc(Cl)c3F)c[n+]2[O-])cc1
InChIInChI=1S/C25H20ClF3N2O4/c26-19-9-8-17(23(28)29)21(22(19)27)15-5-10-20(31(35)12-15)18(11-13-1-2-13)24(32)30-16-6-3-14(4-7-16)25(33)34/h3-10,12-13,18,23H,1-2,11H2,(H,30,32)(H,33,34)/t18-/m1/s1
InChIKeyYTPAQVBXJDTTMW-GOSISDBHSA-N
XLogP5.94
TPSA93.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.89
LogP ≤ 55.94
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'}

Analyze 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]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-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid (CID 134261848) is 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]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-cyclopropylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](CC2CC2)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-cyclopropylpropanoyl]amino]benzoic acid?
The InChIKey is YTPAQVBXJDTTMW-GOSISDBHSA-N. The full InChI is InChI=1S/C25H20ClF3N2O4/c26-19-9-8-17(23(28)29)21(22(19)27)15-5-10-20(31(35)12-15)18(11-13-1-2-13)24(32)30-16-6-3-14(4-7-16)25(33)34/h3-10,12-13,18,23H,1-2,11H2,(H,30,32)(H,33,34)/t18-/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-cyclopropylpropanoyl]amino]benzoic acid?
4-[[(2R)-2-[5-[3-chloro-6-(difluoromethyl)-2-fluorophenyl]-1-oxidopyridin-1-ium-2-yl]-3-cyclopropylpropanoyl]amino]benzoic acid has a molecular weight of 504.89 g/mol, XLogP of 5.94, 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-cyclopropylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 134261848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).