(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol

C13H17F3N4O3 — CID 167222175

IUPAC(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESCNC[C@H]1OCC(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N4O3/c1-17-3-8-12(22)11(21)7(6-23-8)2-19-10-5-18-4-9(20-10)13(14,15)16/h2,4-5,7-8,11-12,17,21-22H,3,6H2,1H3/b19-2+/t7?,8-,11-,12+/m1/s1
InChIKeyTZIZRYCMBZMZSF-BTFMVQCZSA-N
MW334.30 g/mol
LogP0.15
Rot. Bonds4

About (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol

(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (PubChem CID 167222175) has the molecular formula C13H17F3N4O3 and a molecular weight of 334.30 g/mol. Its IUPAC name is (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
PubChem CID167222175
Molecular FormulaC13H17F3N4O3
Molecular Weight334.30 g/mol
Exact Mass334.13
IUPAC Name(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESCNC[C@H]1OCC(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N4O3/c1-17-3-8-12(22)11(21)7(6-23-8)2-19-10-5-18-4-9(20-10)13(14,15)16/h2,4-5,7-8,11-12,17,21-22H,3,6H2,1H3/b19-2+/t7?,8-,11-,12+/m1/s1
InChIKeyTZIZRYCMBZMZSF-BTFMVQCZSA-N
XLogP0.15
TPSA99.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (CID 167222175) is (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is CNC[C@H]1OCC(/C=N/c2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The InChIKey is TZIZRYCMBZMZSF-BTFMVQCZSA-N. The full InChI is InChI=1S/C13H17F3N4O3/c1-17-3-8-12(22)11(21)7(6-23-8)2-19-10-5-18-4-9(20-10)13(14,15)16/h2,4-5,7-8,11-12,17,21-22H,3,6H2,1H3/b19-2+/t7?,8-,11-,12+/m1/s1.
What are the key properties of (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
(2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol has a molecular weight of 334.30 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is sourced from PubChem (CID 167222175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).