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

C20H25F3N6O4 — CID 171558683

IUPAC(2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1cnc(C2CCNCC2)cn1
InChIInChI=1S/C20H25F3N6O4/c21-20(22,23)15-6-25-7-16(29-15)28-13-9-32-14(19(31)18(13)30)10-33-17-8-26-12(5-27-17)11-1-3-24-4-2-11/h5-8,11,13-14,18-19,24,30-31H,1-4,9-10H2,(H,28,29)/t13-,14+,18+,19-/m0/s1
InChIKeySJPCAAOWUHSGCW-RAKLQZGLSA-N
MW470.45 g/mol
LogP0.73
Rot. Bonds6

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

(2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558683) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558683
Molecular FormulaC20H25F3N6O4
Molecular Weight470.45 g/mol
Exact Mass470.19
IUPAC Name(2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1cnc(C2CCNCC2)cn1
InChIInChI=1S/C20H25F3N6O4/c21-20(22,23)15-6-25-7-16(29-15)28-13-9-32-14(19(31)18(13)30)10-33-17-8-26-12(5-27-17)11-1-3-24-4-2-11/h5-8,11,13-14,18-19,24,30-31H,1-4,9-10H2,(H,28,29)/t13-,14+,18+,19-/m0/s1
InChIKeySJPCAAOWUHSGCW-RAKLQZGLSA-N
XLogP0.73
TPSA134.54 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 50.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(1,1-difluoroethyl)pyrazin-2-amine
CID 171556630
(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
(2R,3R,4R,5S)-2-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557212
N-[(3aR,4R,7S,7aR)-2,2-dimethyl-4-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 171558029
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-[3-(trifluoromethyl)piperazin-1-yl]pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558311
(3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558348
(2R,3R,4R,5S)-2-[(5-piperazin-1-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558568
(2R,3R,4R)-2-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]iminomethyl]oxane-3,4-diol
CID 176953569
(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953622
CID 171558764
CID 171558764
CID 171558765
CID 171558765

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@H](O)[C@@H](Nc2cncc(C(F)(F)F)n2)CO[C@@H]1COc1cnc(C2CCNCC2)cn1.
What is the InChIKey of (2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is SJPCAAOWUHSGCW-RAKLQZGLSA-N. The full InChI is InChI=1S/C20H25F3N6O4/c21-20(22,23)15-6-25-7-16(29-15)28-13-9-32-14(19(31)18(13)30)10-33-17-8-26-12(5-27-17)11-1-3-24-4-2-11/h5-8,11,13-14,18-19,24,30-31H,1-4,9-10H2,(H,28,29)/t13-,14+,18+,19-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 470.45 g/mol, XLogP of 0.73, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[(5-piperidin-4-ylpyrazin-2-yl)oxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).