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

C19H25F3N6O5 — CID 171557429

IUPAC(2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-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]1COCCOCCNc1cnccn1
InChIInChI=1S/C19H25F3N6O5/c20-19(21,22)14-7-24-9-16(28-14)27-12-10-33-13(18(30)17(12)29)11-32-6-5-31-4-3-26-15-8-23-1-2-25-15/h1-2,7-9,12-13,17-18,29-30H,3-6,10-11H2,(H,25,26)(H,27,28)/t12-,13+,17+,18-/m0/s1
InChIKeyPYMPBDSNOUPUGI-DECQCQTCSA-N
MW474.44 g/mol
LogP0.33
Rot. Bonds11

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

(2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557429) has the molecular formula C19H25F3N6O5 and a molecular weight of 474.44 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171557429
Molecular FormulaC19H25F3N6O5
Molecular Weight474.44 g/mol
Exact Mass474.18
IUPAC Name(2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-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]1COCCOCCNc1cnccn1
InChIInChI=1S/C19H25F3N6O5/c20-19(21,22)14-7-24-9-16(28-14)27-12-10-33-13(18(30)17(12)29)11-32-6-5-31-4-3-26-15-8-23-1-2-25-15/h1-2,7-9,12-13,17-18,29-30H,3-6,10-11H2,(H,25,26)(H,27,28)/t12-,13+,17+,18-/m0/s1
InChIKeyPYMPBDSNOUPUGI-DECQCQTCSA-N
XLogP0.33
TPSA143.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.44
LogP ≤ 50.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (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) is (2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-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]1COCCOCCNc1cnccn1.
What is the InChIKey of (2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is PYMPBDSNOUPUGI-DECQCQTCSA-N. The full InChI is InChI=1S/C19H25F3N6O5/c20-19(21,22)14-7-24-9-16(28-14)27-12-10-33-13(18(30)17(12)29)11-32-6-5-31-4-3-26-15-8-23-1-2-25-15/h1-2,7-9,12-13,17-18,29-30H,3-6,10-11H2,(H,25,26)(H,27,28)/t12-,13+,17+,18-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 474.44 g/mol, XLogP of 0.33, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[2-[2-(pyrazin-2-ylamino)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).