tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate

C20H25F3N4O3 — CID 57444852

IUPACtert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
SMILESCC(C)Nc1ncc(-c2cc(N)cc(C(F)(F)F)c2)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C20H25F3N4O3/c1-11(2)26-17-18(29)27(10-16(28)30-19(3,4)5)15(9-25-17)12-6-13(20(21,22)23)8-14(24)7-12/h6-9,11H,10,24H2,1-5H3,(H,25,26)
InChIKeyKKOPAHLFXSONQU-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate

tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate (PubChem CID 57444852) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
PubChem CID57444852
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Nametert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate
SMILESCC(C)Nc1ncc(-c2cc(N)cc(C(F)(F)F)c2)n(CC(=O)OC(C)(C)C)c1=O
InChIInChI=1S/C20H25F3N4O3/c1-11(2)26-17-18(29)27(10-16(28)30-19(3,4)5)15(9-25-17)12-6-13(20(21,22)23)8-14(24)7-12/h6-9,11H,10,24H2,1-5H3,(H,25,26)
InChIKeyKKOPAHLFXSONQU-UHFFFAOYSA-N
XLogP3.67
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate (CID 57444852) is tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate is CC(C)Nc1ncc(-c2cc(N)cc(C(F)(F)F)c2)n(CC(=O)OC(C)(C)C)c1=O.
What is the InChIKey of tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
The InChIKey is KKOPAHLFXSONQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-11(2)26-17-18(29)27(10-16(28)30-19(3,4)5)15(9-25-17)12-6-13(20(21,22)23)8-14(24)7-12/h6-9,11H,10,24H2,1-5H3,(H,25,26).
What are the key properties of tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate?
tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate has a molecular weight of 426.44 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[3-amino-5-(trifluoromethyl)phenyl]-2-oxo-3-(propan-2-ylamino)pyrazin-1-yl]acetate is sourced from PubChem (CID 57444852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).