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

C20H24F3N5O4 — CID 176953569

IUPAC(2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESCC(C)Cc1cncc(OC[C@H]2OCC(/C=N/c3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C20H24F3N5O4/c1-11(2)3-13-5-24-8-17(27-13)32-10-14-19(30)18(29)12(9-31-14)4-26-16-7-25-6-15(28-16)20(21,22)23/h4-8,11-12,14,18-19,29-30H,3,9-10H2,1-2H3/b26-4+/t12?,14-,18-,19+/m1/s1
InChIKeySRGHQKJCELKFPA-JEQCSZDJSA-N
MW455.44 g/mol
LogP2.00
Rot. Bonds7

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

(2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (PubChem CID 176953569) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 g/mol. Its IUPAC name is (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
PubChem CID176953569
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC Name(2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
SMILESCC(C)Cc1cncc(OC[C@H]2OCC(/C=N/c3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C20H24F3N5O4/c1-11(2)3-13-5-24-8-17(27-13)32-10-14-19(30)18(29)12(9-31-14)4-26-16-7-25-6-15(28-16)20(21,22)23/h4-8,11-12,14,18-19,29-30H,3,9-10H2,1-2H3/b26-4+/t12?,14-,18-,19+/m1/s1
InChIKeySRGHQKJCELKFPA-JEQCSZDJSA-N
XLogP2.00
TPSA122.84 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol with MolForge

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Related Compounds

(2R,3R,4R,5S)-2-[(5-pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556631
2-[(5-Pyrrolidin-3-ylpyrazin-2-yl)oxymethyl]oxane-3,4-diol;6-(trifluoromethyl)pyrazin-2-amine
CID 171558061
(2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558683
(2R,3R,4S,5S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 178007633
(2R,3R,4S)-2-[[5-(2-methylpropyl)pyrimidin-2-yl]oxymethyl]-5-[6-(trifluoromethyl)pyrazin-2-yl]oxyoxane-3,4-diol
CID 178008114
(3S,4R)-4-[3-amino-5-(trifluoromethyl)pyrazin-2-yl]oxy-6-[3-(4-propan-2-ylpiperidin-1-yl)propyl]oxan-3-ol
CID 178008352

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol (CID 176953569) is (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is CC(C)Cc1cncc(OC[C@H]2OCC(/C=N/c3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
The InChIKey is SRGHQKJCELKFPA-JEQCSZDJSA-N. The full InChI is InChI=1S/C20H24F3N5O4/c1-11(2)3-13-5-24-8-17(27-13)32-10-14-19(30)18(29)12(9-31-14)4-26-16-7-25-6-15(28-16)20(21,22)23/h4-8,11-12,14,18-19,29-30H,3,9-10H2,1-2H3/b26-4+/t12?,14-,18-,19+/m1/s1.
What are the key properties of (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol?
(2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol has a molecular weight of 455.44 g/mol, XLogP of 2.00, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol is sourced from PubChem (CID 176953569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).