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

C17H20F3N5O4 — CID 178008380

IUPAC4-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H20F3N5O4/c1-9(26)2-3-25-6-10(22-8-25)16-14(15(28)11(27)7-29-16)24-13-5-21-4-12(23-13)17(18,19)20/h4-6,8,11,14-16,27-28H,2-3,7H2,1H3,(H,23,24)/t11-,14+,15-,16+/m0/s1
InChIKeyUCKYMXXJIVRQGM-BJKJVOPESA-N
MW415.37 g/mol
LogP0.94
Rot. Bonds6

About 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

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 (PubChem CID 178008380) has the molecular formula C17H20F3N5O4 and a molecular weight of 415.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]butan-2-one
PubChem CID178008380
Molecular FormulaC17H20F3N5O4
Molecular Weight415.37 g/mol
Exact Mass415.15
IUPAC Name4-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]imidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1cnc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)c1
InChIInChI=1S/C17H20F3N5O4/c1-9(26)2-3-25-6-10(22-8-25)16-14(15(28)11(27)7-29-16)24-13-5-21-4-12(23-13)17(18,19)20/h4-6,8,11,14-16,27-28H,2-3,7H2,1H3,(H,23,24)/t11-,14+,15-,16+/m0/s1
InChIKeyUCKYMXXJIVRQGM-BJKJVOPESA-N
XLogP0.94
TPSA122.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 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]-1-methylimidazol-2-yl]propanoic acid
CID 171557126
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=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 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?
The InChIKey is UCKYMXXJIVRQGM-BJKJVOPESA-N. The full InChI is InChI=1S/C17H20F3N5O4/c1-9(26)2-3-25-6-10(22-8-25)16-14(15(28)11(27)7-29-16)24-13-5-21-4-12(23-13)17(18,19)20/h4-6,8,11,14-16,27-28H,2-3,7H2,1H3,(H,23,24)/t11-,14+,15-,16+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 415.37 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178008380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).