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

C17H22F3N7O3 — CID 171558137

IUPAC(2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-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]1c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H22F3N7O3/c18-17(19,20)12-5-22-6-13(24-12)23-11-8-30-16(15(29)14(11)28)10-7-27(26-25-10)9-1-3-21-4-2-9/h5-7,9,11,14-16,21,28-29H,1-4,8H2,(H,23,24)/t11-,14+,15+,16+/m0/s1
InChIKeyHDIMBRKIVYSCTM-AEAUEXCSSA-N
MW429.40 g/mol
LogP0.29
Rot. Bonds4

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

(2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171558137) has the molecular formula C17H22F3N7O3 and a molecular weight of 429.40 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171558137
Molecular FormulaC17H22F3N7O3
Molecular Weight429.40 g/mol
Exact Mass429.17
IUPAC Name(2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-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]1c1cn(C2CCNCC2)nn1
InChIInChI=1S/C17H22F3N7O3/c18-17(19,20)12-5-22-6-13(24-12)23-11-8-30-16(15(29)14(11)28)10-7-27(26-25-10)9-1-3-21-4-2-9/h5-7,9,11,14-16,21,28-29H,1-4,8H2,(H,23,24)/t11-,14+,15+,16+/m0/s1
InChIKeyHDIMBRKIVYSCTM-AEAUEXCSSA-N
XLogP0.29
TPSA130.24 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid
CID 171557243
(3S,4R,5R,6S)-6-(5-methylpyrazin-2-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558657
tert-butyl 4-[4-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]triazol-1-yl]piperidine-1-carboxylate
CID 171558736
4-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]butan-2-one
CID 178008380

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171558137) is (2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-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]1c1cn(C2CCNCC2)nn1.
What is the InChIKey of (2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is HDIMBRKIVYSCTM-AEAUEXCSSA-N. The full InChI is InChI=1S/C17H22F3N7O3/c18-17(19,20)12-5-22-6-13(24-12)23-11-8-30-16(15(29)14(11)28)10-7-27(26-25-10)9-1-3-21-4-2-9/h5-7,9,11,14-16,21,28-29H,1-4,8H2,(H,23,24)/t11-,14+,15+,16+/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 429.40 g/mol, XLogP of 0.29, 4 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-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171558137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).