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

C15H21F3N4O4 — CID 171556914

IUPAC(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC1(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)C(O)C2O)COC1
InChIInChI=1S/C15H21F3N4O4/c1-14(6-25-7-14)20-2-9-13(24)12(23)8(5-26-9)21-11-4-19-3-10(22-11)15(16,17)18/h3-4,8-9,12-13,20,23-24H,2,5-7H2,1H3,(H,21,22)/t8-,9+,12?,13?/m0/s1
InChIKeyZAFFSHNCGVCTAN-NWYXOPSVSA-N
MW378.35 g/mol
LogP-0.22
Rot. Bonds5

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

(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171556914) has the molecular formula C15H21F3N4O4 and a molecular weight of 378.35 g/mol. Its IUPAC name is (2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171556914
Molecular FormulaC15H21F3N4O4
Molecular Weight378.35 g/mol
Exact Mass378.15
IUPAC Name(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC1(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)C(O)C2O)COC1
InChIInChI=1S/C15H21F3N4O4/c1-14(6-25-7-14)20-2-9-13(24)12(23)8(5-26-9)21-11-4-19-3-10(22-11)15(16,17)18/h3-4,8-9,12-13,20,23-24H,2,5-7H2,1H3,(H,21,22)/t8-,9+,12?,13?/m0/s1
InChIKeyZAFFSHNCGVCTAN-NWYXOPSVSA-N
XLogP-0.22
TPSA108.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.35
LogP ≤ 5-0.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 170982671
(3R,4R,5S)-2-propyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171771253
2-(aminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 175540878
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyridine-4-carboxamide
CID 171557636
(2R,3R,4R,5S)-2-(propan-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167447905
(2R,3R,4R,5S)-2-(azepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556588
2-(1-adamantyl)-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 167221952
2-[2-(2-aminoethoxy)ethoxy]-N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]acetamide
CID 171558442
1-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]pyrrolidin-2-one
CID 171558262
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]-4-[4-(ethylsulfanylmethyl)phenyl]benzamide
CID 171556936
N-[4-(cyclopentylamino)cyclohexyl]-2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetamide
CID 171558178

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171556914) is (2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC1(NC[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)C(O)C2O)COC1.
What is the InChIKey of (2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is ZAFFSHNCGVCTAN-NWYXOPSVSA-N. The full InChI is InChI=1S/C15H21F3N4O4/c1-14(6-25-7-14)20-2-9-13(24)12(23)8(5-26-9)21-11-4-19-3-10(22-11)15(16,17)18/h3-4,8-9,12-13,20,23-24H,2,5-7H2,1H3,(H,21,22)/t8-,9+,12?,13?/m0/s1.
What are the key properties of (2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 378.35 g/mol, XLogP of -0.22, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-[[(3-methyloxetan-3-yl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171556914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).