2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H16F3N3O3 — CID 79790701

IUPAC2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)n1ccnc(NC(C)(C(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C12H16F3N3O3/c1-10(2,3)18-6-5-16-7(8(18)19)17-11(4,9(20)21)12(13,14)15/h5-6H,1-4H3,(H,16,17)(H,20,21)
InChIKeyWUIMDCYDFVDZGK-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.82
Rot. Bonds3

About 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79790701) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79790701
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(C)(C)n1ccnc(NC(C)(C(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C12H16F3N3O3/c1-10(2,3)18-6-5-16-7(8(18)19)17-11(4,9(20)21)12(13,14)15/h5-6H,1-4H3,(H,16,17)(H,20,21)
InChIKeyWUIMDCYDFVDZGK-UHFFFAOYSA-N
XLogP1.82
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79790701) is 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(C)(C)n1ccnc(NC(C)(C(=O)O)C(F)(F)F)c1=O.
What is the InChIKey of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is WUIMDCYDFVDZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-10(2,3)18-6-5-16-7(8(18)19)17-11(4,9(20)21)12(13,14)15/h5-6H,1-4H3,(H,16,17)(H,20,21).
What are the key properties of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-3-oxopyrazin-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79790701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).