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

C11H12F5N3O3 — CID 171556728

IUPAC(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1C(F)F
InChIInChI=1S/C11H12F5N3O3/c12-10(13)9-8(21)7(20)4(3-22-9)18-6-2-17-1-5(19-6)11(14,15)16/h1-2,4,7-10,20-21H,3H2,(H,18,19)/t4-,7+,8+,9-/m0/s1
InChIKeyPYVVFDMTBLHHKP-QIJVNODQSA-N
MW329.23 g/mol
LogP0.66
Rot. Bonds3

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

(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556728) has the molecular formula C11H12F5N3O3 and a molecular weight of 329.23 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171556728
Molecular FormulaC11H12F5N3O3
Molecular Weight329.23 g/mol
Exact Mass329.08
IUPAC Name(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1C(F)F
InChIInChI=1S/C11H12F5N3O3/c12-10(13)9-8(21)7(20)4(3-22-9)18-6-2-17-1-5(19-6)11(14,15)16/h1-2,4,7-10,20-21H,3H2,(H,18,19)/t4-,7+,8+,9-/m0/s1
InChIKeyPYVVFDMTBLHHKP-QIJVNODQSA-N
XLogP0.66
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.23
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171556728) is (2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1C(F)F.
What is the InChIKey of (2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is PYVVFDMTBLHHKP-QIJVNODQSA-N. The full InChI is InChI=1S/C11H12F5N3O3/c12-10(13)9-8(21)7(20)4(3-22-9)18-6-2-17-1-5(19-6)11(14,15)16/h1-2,4,7-10,20-21H,3H2,(H,18,19)/t4-,7+,8+,9-/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 329.23 g/mol, XLogP of 0.66, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).