2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid

C17H14F3N3O5S — CID 140524257

IUPAC2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cc(-c2ccc(N)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C17H14F3N3O5S/c1-16(2,15(24)25)13-7-11(9-3-5-10(22)6-4-9)12(8-21)14(23-13)28-29(26,27)17(18,19)20/h3-7H,22H2,1-2H3,(H,24,25)
InChIKeyIZUVPFANNAYPDS-UHFFFAOYSA-N
MW429.38 g/mol
LogP2.79
Rot. Bonds5

About 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid

2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid (PubChem CID 140524257) has the molecular formula C17H14F3N3O5S and a molecular weight of 429.38 g/mol. Its IUPAC name is 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid
PubChem CID140524257
Molecular FormulaC17H14F3N3O5S
Molecular Weight429.38 g/mol
Exact Mass429.06
IUPAC Name2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)c1cc(-c2ccc(N)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1
InChIInChI=1S/C17H14F3N3O5S/c1-16(2,15(24)25)13-7-11(9-3-5-10(22)6-4-9)12(8-21)14(23-13)28-29(26,27)17(18,19)20/h3-7H,22H2,1-2H3,(H,24,25)
InChIKeyIZUVPFANNAYPDS-UHFFFAOYSA-N
XLogP2.79
TPSA143.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.38
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic 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 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid (CID 140524257) is 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cc(-c2ccc(N)cc2)c(C#N)c(OS(=O)(=O)C(F)(F)F)n1.
What is the InChIKey of 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid?
The InChIKey is IZUVPFANNAYPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F3N3O5S/c1-16(2,15(24)25)13-7-11(9-3-5-10(22)6-4-9)12(8-21)14(23-13)28-29(26,27)17(18,19)20/h3-7H,22H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid?
2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid has a molecular weight of 429.38 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-aminophenyl)-5-cyano-6-(trifluoromethylsulfonyloxy)-2-pyridinyl]-2-methylpropanoic acid is sourced from PubChem (CID 140524257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).