ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate

C17H18F3N3O4 — CID 139465757

IUPACethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate
SMILES[2H]C([2H])([2H])c1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C(=O)OCC)n1
InChIInChI=1S/C17H18F3N3O4/c1-3-27-15(25)13-14(21)22-7-12(23-13)11-6-10(5-4-9(11)2)16(26,8-24)17(18,19)20/h4-7,24,26H,3,8H2,1-2H3,(H2,21,22)/i2D3
InChIKeyKJPUGFMVCYCVLP-BMSJAHLVSA-N
MW388.36 g/mol
LogP1.95
Rot. Bonds6

About ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate

ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate (PubChem CID 139465757) has the molecular formula C17H18F3N3O4 and a molecular weight of 388.36 g/mol. Its IUPAC name is ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate
PubChem CID139465757
Molecular FormulaC17H18F3N3O4
Molecular Weight388.36 g/mol
Exact Mass388.14
IUPAC Nameethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate
SMILES[2H]C([2H])([2H])c1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C(=O)OCC)n1
InChIInChI=1S/C17H18F3N3O4/c1-3-27-15(25)13-14(21)22-7-12(23-13)11-6-10(5-4-9(11)2)16(26,8-24)17(18,19)20/h4-7,24,26H,3,8H2,1-2H3,(H2,21,22)/i2D3
InChIKeyKJPUGFMVCYCVLP-BMSJAHLVSA-N
XLogP1.95
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate?
The IUPAC name of ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate (CID 139465757) is ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate?
The canonical SMILES for ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate is [2H]C([2H])([2H])c1ccc(C(O)(CO)C(F)(F)F)cc1-c1cnc(N)c(C(=O)OCC)n1.
What is the InChIKey of ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate?
The InChIKey is KJPUGFMVCYCVLP-BMSJAHLVSA-N. The full InChI is InChI=1S/C17H18F3N3O4/c1-3-27-15(25)13-14(21)22-7-12(23-13)11-6-10(5-4-9(11)2)16(26,8-24)17(18,19)20/h4-7,24,26H,3,8H2,1-2H3,(H2,21,22)/i2D3.
What are the key properties of ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate?
ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate has a molecular weight of 388.36 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-[2-(trideuteriomethyl)-5-(1,1,1-trifluoro-2,3-dihydroxypropan-2-yl)phenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 139465757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).