3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid

C16H18F3N5O5 — CID 171557243

IUPAC3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H18F3N5O5/c17-16(18,19)10-3-20-4-11(22-10)23-13-14(28)9(25)6-29-15(13)8-5-24(7-21-8)2-1-12(26)27/h3-5,7,9,13-15,25,28H,1-2,6H2,(H,22,23)(H,26,27)/t9-,13+,14-,15+/m0/s1
InChIKeyFCQHLAGWFDBPEW-FESTWEEDSA-N
MW417.34 g/mol
LogP0.44
Rot. Bonds6

About 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid

3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid (PubChem CID 171557243) has the molecular formula C16H18F3N5O5 and a molecular weight of 417.34 g/mol. Its IUPAC name is 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid
PubChem CID171557243
Molecular FormulaC16H18F3N5O5
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid
SMILESO=C(O)CCn1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)c1
InChIInChI=1S/C16H18F3N5O5/c17-16(18,19)10-3-20-4-11(22-10)23-13-14(28)9(25)6-29-15(13)8-5-24(7-21-8)2-1-12(26)27/h3-5,7,9,13-15,25,28H,1-2,6H2,(H,22,23)(H,26,27)/t9-,13+,14-,15+/m0/s1
InChIKeyFCQHLAGWFDBPEW-FESTWEEDSA-N
XLogP0.44
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 50.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid with MolForge

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Related Compounds

5-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]pyrazine-2-carboxylic acid
CID 171556597
3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]-1-methylimidazol-2-yl]propanoic acid
CID 171557126
(2R,3R,4R,5S)-2-(1-piperidin-4-yltriazol-4-yl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558137
(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 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid?
The IUPAC name of 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) is 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid is O=C(O)CCn1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)c1.
What is the InChIKey of 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid?
The InChIKey is FCQHLAGWFDBPEW-FESTWEEDSA-N. The full InChI is InChI=1S/C16H18F3N5O5/c17-16(18,19)10-3-20-4-11(22-10)23-13-14(28)9(25)6-29-15(13)8-5-24(7-21-8)2-1-12(26)27/h3-5,7,9,13-15,25,28H,1-2,6H2,(H,22,23)(H,26,27)/t9-,13+,14-,15+/m0/s1.
What are the key properties of 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid?
3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid has a molecular weight of 417.34 g/mol, XLogP of 0.44, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]propanoic acid is sourced from PubChem (CID 171557243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).