2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H16F3N3O3 — CID 79261995

IUPAC2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)n1ccnc(N(CC(=O)O)CC(F)(F)F)c1=O
InChIInChI=1S/C12H16F3N3O3/c1-11(2,3)18-5-4-16-9(10(18)21)17(6-8(19)20)7-12(13,14)15/h4-5H,6-7H2,1-3H3,(H,19,20)
InChIKeyYVRONZPVRPVFDP-UHFFFAOYSA-N
MW307.27 g/mol
LogP1.45
Rot. Bonds4

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

2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79261995) 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)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79261995
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC(C)(C)n1ccnc(N(CC(=O)O)CC(F)(F)F)c1=O
InChIInChI=1S/C12H16F3N3O3/c1-11(2,3)18-5-4-16-9(10(18)21)17(6-8(19)20)7-12(13,14)15/h4-5H,6-7H2,1-3H3,(H,19,20)
InChIKeyYVRONZPVRPVFDP-UHFFFAOYSA-N
XLogP1.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 51.45
H-Bond Donors ≤ 51
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)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79261995) is 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid is CC(C)(C)n1ccnc(N(CC(=O)O)CC(F)(F)F)c1=O.
What is the InChIKey of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is YVRONZPVRPVFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c1-11(2,3)18-5-4-16-9(10(18)21)17(6-8(19)20)7-12(13,14)15/h4-5H,6-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4-tert-butyl-3-oxopyrazin-2-yl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 307.27 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 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)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79261995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).