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

C15H16F3N5O3 — CID 171558657

IUPAC(3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCc1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1
InChIInChI=1S/C15H16F3N5O3/c1-7-2-21-8(3-20-7)14-12(13(25)9(24)6-26-14)23-11-5-19-4-10(22-11)15(16,17)18/h2-5,9,12-14,24-25H,6H2,1H3,(H,22,23)/t9-,12+,13-,14+/m0/s1
InChIKeyOKQXLNHPPMETSY-GSVCSZOMSA-N
MW371.32 g/mol
LogP0.87
Rot. Bonds3

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

(3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558657) has the molecular formula C15H16F3N5O3 and a molecular weight of 371.32 g/mol. Its IUPAC name is (3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558657
Molecular FormulaC15H16F3N5O3
Molecular Weight371.32 g/mol
Exact Mass371.12
IUPAC Name(3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCc1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1
InChIInChI=1S/C15H16F3N5O3/c1-7-2-21-8(3-20-7)14-12(13(25)9(24)6-26-14)23-11-5-19-4-10(22-11)15(16,17)18/h2-5,9,12-14,24-25H,6H2,1H3,(H,22,23)/t9-,12+,13-,14+/m0/s1
InChIKeyOKQXLNHPPMETSY-GSVCSZOMSA-N
XLogP0.87
TPSA113.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.32
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(3S,4R,5R,6R)-6-(2-methylpyrimidin-5-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556567
5-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazine-2-carboxylic acid
CID 171556597
3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]-1-methylimidazol-2-yl]propanoic acid
CID 171557126
(2R,3R,4R,5S)-2-prop-1-en-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557138
3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid
CID 171557243
(2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557429
(2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558137
tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate
CID 171558736
(2R,3R,4R,5R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol
CID 176213892
(2R,3R,4R,5S)-4-methoxy-5-[[1-methyl-6-(trifluoromethyl)pyrazin-1-ium-2-yl]amino]-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]oxan-3-ol
CID 177015196
(2R,3R,4R,5R,6R)-5-[[6-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-1,1-difluoroethyl]pyrazin-2-yl]amino]-2-(hydroxymethyl)-6-propyloxane-3,4-diol
CID 177357047
4-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]butan-2-one
CID 178008380

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558657) is (3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is Cc1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)cn1.
What is the InChIKey of (3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is OKQXLNHPPMETSY-GSVCSZOMSA-N. The full InChI is InChI=1S/C15H16F3N5O3/c1-7-2-21-8(3-20-7)14-12(13(25)9(24)6-26-14)23-11-5-19-4-10(22-11)15(16,17)18/h2-5,9,12-14,24-25H,6H2,1H3,(H,22,23)/t9-,12+,13-,14+/m0/s1.
What are the key properties of (3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 371.32 g/mol, XLogP of 0.87, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).