2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile

C12H13F3N4O3 — CID 171557793

IUPAC2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile
SMILESN#CC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)8-3-17-4-9(19-8)18-6-5-22-7(1-2-16)11(21)10(6)20/h3-4,6-7,10-11,20-21H,1,5H2,(H,18,19)/t6-,7+,10+,11-/m0/s1
InChIKeyQLIPFUITQMYYDE-HJGGDWJDSA-N
MW318.26 g/mol
LogP0.31
Rot. Bonds3

About 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile

2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile (PubChem CID 171557793) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile
PubChem CID171557793
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile
SMILESN#CC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)8-3-17-4-9(19-8)18-6-5-22-7(1-2-16)11(21)10(6)20/h3-4,6-7,10-11,20-21H,1,5H2,(H,18,19)/t6-,7+,10+,11-/m0/s1
InChIKeyQLIPFUITQMYYDE-HJGGDWJDSA-N
XLogP0.31
TPSA111.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile?
The IUPAC name of 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile (CID 171557793) is 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile is N#CC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile?
The InChIKey is QLIPFUITQMYYDE-HJGGDWJDSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c13-12(14,15)8-3-17-4-9(19-8)18-6-5-22-7(1-2-16)11(21)10(6)20/h3-4,6-7,10-11,20-21H,1,5H2,(H,18,19)/t6-,7+,10+,11-/m0/s1.
What are the key properties of 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile?
2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile has a molecular weight of 318.26 g/mol, XLogP of 0.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile is sourced from PubChem (CID 171557793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).