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

C14H19F4N3O3 — CID 178008118

IUPAC(2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)C1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C14H19F4N3O3/c1-6(2)13-10(12(23)11(22)7(3-15)24-13)21-9-5-19-4-8(20-9)14(16,17)18/h4-7,10-13,22-23H,3H2,1-2H3,(H,20,21)/t7-,10-,11+,12-,13?/m1/s1
InChIKeyPESQMOKHIGOSFB-DDSNRORXSA-N
MW353.32 g/mol
LogP1.39
Rot. Bonds4

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

(2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 178008118) has the molecular formula C14H19F4N3O3 and a molecular weight of 353.32 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID178008118
Molecular FormulaC14H19F4N3O3
Molecular Weight353.32 g/mol
Exact Mass353.14
IUPAC Name(2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCC(C)C1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C14H19F4N3O3/c1-6(2)13-10(12(23)11(22)7(3-15)24-13)21-9-5-19-4-8(20-9)14(16,17)18/h4-7,10-13,22-23H,3H2,1-2H3,(H,20,21)/t7-,10-,11+,12-,13?/m1/s1
InChIKeyPESQMOKHIGOSFB-DDSNRORXSA-N
XLogP1.39
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221665
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167408590
(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 166975415
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221414
(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221415
(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221471
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221498
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221555
(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558
(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221656

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 178008118) is (2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CC(C)C1O[C@H](CF)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of (2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is PESQMOKHIGOSFB-DDSNRORXSA-N. The full InChI is InChI=1S/C14H19F4N3O3/c1-6(2)13-10(12(23)11(22)7(3-15)24-13)21-9-5-19-4-8(20-9)14(16,17)18/h4-7,10-13,22-23H,3H2,1-2H3,(H,20,21)/t7-,10-,11+,12-,13?/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 353.32 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-(fluoromethyl)-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 178008118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).