3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid

C11H14F3N3O3 — CID 79798444

IUPAC3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid
SMILESCC(C)n1ccnc(NC(C)(C(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C11H14F3N3O3/c1-6(2)17-5-4-15-7(8(17)18)16-10(3,9(19)20)11(12,13)14/h4-6H,1-3H3,(H,15,16)(H,19,20)
InChIKeyLKRGFVCYVCCTIK-UHFFFAOYSA-N
MW293.25 g/mol
LogP1.64
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid (PubChem CID 79798444) has the molecular formula C11H14F3N3O3 and a molecular weight of 293.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid
PubChem CID79798444
Molecular FormulaC11H14F3N3O3
Molecular Weight293.25 g/mol
Exact Mass293.10
IUPAC Name3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid
SMILESCC(C)n1ccnc(NC(C)(C(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C11H14F3N3O3/c1-6(2)17-5-4-15-7(8(17)18)16-10(3,9(19)20)11(12,13)14/h4-6H,1-3H3,(H,15,16)(H,19,20)
InChIKeyLKRGFVCYVCCTIK-UHFFFAOYSA-N
XLogP1.64
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.25
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic 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 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid (CID 79798444) is 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid is CC(C)n1ccnc(NC(C)(C(=O)O)C(F)(F)F)c1=O.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid?
The InChIKey is LKRGFVCYVCCTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O3/c1-6(2)17-5-4-15-7(8(17)18)16-10(3,9(19)20)11(12,13)14/h4-6H,1-3H3,(H,15,16)(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid has a molecular weight of 293.25 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[(3-oxo-4-propan-2-ylpyrazin-2-yl)amino]propanoic acid is sourced from PubChem (CID 79798444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).