(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C15H21F3N4O3 — CID 167221555

IUPAC(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-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]1CN1CCCC1
InChIInChI=1S/C15H21F3N4O3/c16-15(17,18)11-5-19-6-12(21-11)20-9-8-25-10(14(24)13(9)23)7-22-3-1-2-4-22/h5-6,9-10,13-14,23-24H,1-4,7-8H2,(H,20,21)/t9-,10+,13+,14-/m0/s1
InChIKeyLDUPZDIEQGJYJG-PJQZNRQZSA-N
MW362.35 g/mol
LogP0.49
Rot. Bonds4

About (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221555) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221555
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-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]1CN1CCCC1
InChIInChI=1S/C15H21F3N4O3/c16-15(17,18)11-5-19-6-12(21-11)20-9-8-25-10(14(24)13(9)23)7-22-3-1-2-4-22/h5-6,9-10,13-14,23-24H,1-4,7-8H2,(H,20,21)/t9-,10+,13+,14-/m0/s1
InChIKeyLDUPZDIEQGJYJG-PJQZNRQZSA-N
XLogP0.49
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221555) is (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-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]1CN1CCCC1.
What is the InChIKey of (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is LDUPZDIEQGJYJG-PJQZNRQZSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c16-15(17,18)11-5-19-6-12(21-11)20-9-8-25-10(14(24)13(9)23)7-22-3-1-2-4-22/h5-6,9-10,13-14,23-24H,1-4,7-8H2,(H,20,21)/t9-,10+,13+,14-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 362.35 g/mol, XLogP of 0.49, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).