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

C14H21F3N4O3 — CID 167448081

IUPAC(2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCCCNC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H21F3N4O3/c1-2-3-18-4-9-13(23)12(22)8(7-24-9)20-11-6-19-5-10(21-11)14(15,16)17/h5-6,8-9,12-13,18,22-23H,2-4,7H2,1H3,(H,20,21)/t8-,9+,12+,13-/m0/s1
InChIKeyZWDLCLYJWHNGII-ZFWZSOMGSA-N
MW350.34 g/mol
LogP0.40
Rot. Bonds6

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

(2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167448081) has the molecular formula C14H21F3N4O3 and a molecular weight of 350.34 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167448081
Molecular FormulaC14H21F3N4O3
Molecular Weight350.34 g/mol
Exact Mass350.16
IUPAC Name(2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESCCCNC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H21F3N4O3/c1-2-3-18-4-9-13(23)12(22)8(7-24-9)20-11-6-19-5-10(21-11)14(15,16)17/h5-6,8-9,12-13,18,22-23H,2-4,7H2,1H3,(H,20,21)/t8-,9+,12+,13-/m0/s1
InChIKeyZWDLCLYJWHNGII-ZFWZSOMGSA-N
XLogP0.40
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 50.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167448081) is (2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is CCCNC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is ZWDLCLYJWHNGII-ZFWZSOMGSA-N. The full InChI is InChI=1S/C14H21F3N4O3/c1-2-3-18-4-9-13(23)12(22)8(7-24-9)20-11-6-19-5-10(21-11)14(15,16)17/h5-6,8-9,12-13,18,22-23H,2-4,7H2,1H3,(H,20,21)/t8-,9+,12+,13-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 350.34 g/mol, XLogP of 0.40, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-(propylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167448081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).