(1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C15H20F3N3O5 — CID 167447971

IUPAC(1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)OC[C@@]12CO[C@@H](O1)[C@H](Nc1cnc(C(F)(F)F)cn1)[C@@H](O)[C@H]2O
InChIInChI=1S/C15H20F3N3O5/c1-7(2)24-5-14-6-25-13(26-14)10(11(22)12(14)23)21-9-4-19-8(3-20-9)15(16,17)18/h3-4,7,10-13,22-23H,5-6H2,1-2H3,(H,20,21)/t10-,11-,12-,13+,14+/m1/s1
InChIKeyMXEAFBIKSCFDNT-POQQGIQPSA-N
MW379.34 g/mol
LogP0.55
Rot. Bonds5

About (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 167447971) has the molecular formula C15H20F3N3O5 and a molecular weight of 379.34 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID167447971
Molecular FormulaC15H20F3N3O5
Molecular Weight379.34 g/mol
Exact Mass379.14
IUPAC Name(1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESCC(C)OC[C@@]12CO[C@@H](O1)[C@H](Nc1cnc(C(F)(F)F)cn1)[C@@H](O)[C@H]2O
InChIInChI=1S/C15H20F3N3O5/c1-7(2)24-5-14-6-25-13(26-14)10(11(22)12(14)23)21-9-4-19-8(3-20-9)15(16,17)18/h3-4,7,10-13,22-23H,5-6H2,1-2H3,(H,20,21)/t10-,11-,12-,13+,14+/m1/s1
InChIKeyMXEAFBIKSCFDNT-POQQGIQPSA-N
XLogP0.55
TPSA105.96 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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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
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 168087334
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 167221495
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221498
((3aR,4R,7S,7aR)-2,2-dimethyl-7-((6-(trifluoromethyl)pyrazin-2-yl)amino)tetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol
CID 167221666
2-[2-[2-[2-[[(3aR,4R,7S,7aR)-2,2-dimethyl-7-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 167221731
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-prop-2-enoxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221746
(2R,3R,4R,5S)-2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221754
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[3-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221767
(2R,3R,4R,5R,6R)-6-ethoxy-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221782
N-[(3aR,4R,7S,7aR)-4-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxymethyl]-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221833

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 167447971) is (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is CC(C)OC[C@@]12CO[C@@H](O1)[C@H](Nc1cnc(C(F)(F)F)cn1)[C@@H](O)[C@H]2O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is MXEAFBIKSCFDNT-POQQGIQPSA-N. The full InChI is InChI=1S/C15H20F3N3O5/c1-7(2)24-5-14-6-25-13(26-14)10(11(22)12(14)23)21-9-4-19-8(3-20-9)15(16,17)18/h3-4,7,10-13,22-23H,5-6H2,1-2H3,(H,20,21)/t10-,11-,12-,13+,14+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 379.34 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-(propan-2-yloxymethyl)-4-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 167447971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).