3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid

C12H16F3N3O3 — CID 79790695

IUPAC3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid
SMILESCC(C)Cn1ccnc(NC(C)(C(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C12H16F3N3O3/c1-7(2)6-18-5-4-16-8(9(18)19)17-11(3,10(20)21)12(13,14)15/h4-5,7H,6H2,1-3H3,(H,16,17)(H,20,21)
InChIKeyQIVRADRGYWSPSX-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.72
Rot. Bonds5

About 3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid (PubChem CID 79790695) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid
PubChem CID79790695
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid
SMILESCC(C)Cn1ccnc(NC(C)(C(=O)O)C(F)(F)F)c1=O
InChIInChI=1S/C12H16F3N3O3/c1-7(2)6-18-5-4-16-8(9(18)19)17-11(3,10(20)21)12(13,14)15/h4-5,7H,6H2,1-3H3,(H,16,17)(H,20,21)
InChIKeyQIVRADRGYWSPSX-UHFFFAOYSA-N
XLogP1.72
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid (CID 79790695) is 3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid is CC(C)Cn1ccnc(NC(C)(C(=O)O)C(F)(F)F)c1=O.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid?
The InChIKey is QIVRADRGYWSPSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-7(2)6-18-5-4-16-8(9(18)19)17-11(3,10(20)21)12(13,14)15/h4-5,7H,6H2,1-3H3,(H,16,17)(H,20,21).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid has a molecular weight of 307.27 g/mol, XLogP of 1.72, 5 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-[[4-(2-methylpropyl)-3-oxopyrazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 79790695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).