(2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C13H16F3N3O3 — CID 171557138

IUPAC(2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESC=C(C)[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16F3N3O3/c1-6(2)12-11(21)10(20)7(5-22-12)18-9-4-17-3-8(19-9)13(14,15)16/h3-4,7,10-12,20-21H,1,5H2,2H3,(H,18,19)/t7-,10+,11+,12+/m0/s1
InChIKeyDXOCZPYNCOPYKK-FZVWWSIASA-N
MW319.28 g/mol
LogP0.97
Rot. Bonds3

About (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557138) has the molecular formula C13H16F3N3O3 and a molecular weight of 319.28 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171557138
Molecular FormulaC13H16F3N3O3
Molecular Weight319.28 g/mol
Exact Mass319.11
IUPAC Name(2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESC=C(C)[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16F3N3O3/c1-6(2)12-11(21)10(20)7(5-22-12)18-9-4-17-3-8(19-9)13(14,15)16/h3-4,7,10-12,20-21H,1,5H2,2H3,(H,18,19)/t7-,10+,11+,12+/m0/s1
InChIKeyDXOCZPYNCOPYKK-FZVWWSIASA-N
XLogP0.97
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.28
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221665
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167408590
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221471
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221498
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221555
(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558
(2R,3R,4R,5S)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221691
(2R,3R,4R,5S)-2-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221736
(2R,3R,4R,5S)-2-[(1-cyclopropylethenylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221747
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221754

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171557138) is (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is C=C(C)[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is DXOCZPYNCOPYKK-FZVWWSIASA-N. The full InChI is InChI=1S/C13H16F3N3O3/c1-6(2)12-11(21)10(20)7(5-22-12)18-9-4-17-3-8(19-9)13(14,15)16/h3-4,7,10-12,20-21H,1,5H2,2H3,(H,18,19)/t7-,10+,11+,12+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 319.28 g/mol, XLogP of 0.97, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).