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

C17H20F3N5O5 — CID 171557126

IUPAC3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]-1-methylimidazol-2-yl]propanoic acid
SMILESCn1cc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)nc1CCC(=O)O
InChIInChI=1S/C17H20F3N5O5/c1-25-6-8(22-12(25)2-3-13(27)28)16-14(15(29)9(26)7-30-16)24-11-5-21-4-10(23-11)17(18,19)20/h4-6,9,14-16,26,29H,2-3,7H2,1H3,(H,23,24)(H,27,28)/t9-,14+,15-,16+/m0/s1
InChIKeyJXCADABIBZYPGH-AKVMBCECSA-N
MW431.37 g/mol
LogP0.52
Rot. Bonds6

About 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

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 (PubChem CID 171557126) has the molecular formula C17H20F3N5O5 and a molecular weight of 431.37 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]-1-methylimidazol-2-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]-1-methylimidazol-2-yl]propanoic acid
PubChem CID171557126
Molecular FormulaC17H20F3N5O5
Molecular Weight431.37 g/mol
Exact Mass431.14
IUPAC Name3-[4-[(2S,3R,4R,5S)-4,5-dihydroxy-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]-1-methylimidazol-2-yl]propanoic acid
SMILESCn1cc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)nc1CCC(=O)O
InChIInChI=1S/C17H20F3N5O5/c1-25-6-8(22-12(25)2-3-13(27)28)16-14(15(29)9(26)7-30-16)24-11-5-21-4-10(23-11)17(18,19)20/h4-6,9,14-16,26,29H,2-3,7H2,1H3,(H,23,24)(H,27,28)/t9-,14+,15-,16+/m0/s1
InChIKeyJXCADABIBZYPGH-AKVMBCECSA-N
XLogP0.52
TPSA142.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 50.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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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]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
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]-1-methylimidazol-2-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]-1-methylimidazol-2-yl]propanoic acid (CID 171557126) is 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.
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]-1-methylimidazol-2-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]-1-methylimidazol-2-yl]propanoic acid is Cn1cc([C@H]2OC[C@H](O)[C@H](O)[C@H]2Nc2cncc(C(F)(F)F)n2)nc1CCC(=O)O.
What is the InChIKey of 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?
The InChIKey is JXCADABIBZYPGH-AKVMBCECSA-N. The full InChI is InChI=1S/C17H20F3N5O5/c1-25-6-8(22-12(25)2-3-13(27)28)16-14(15(29)9(26)7-30-16)24-11-5-21-4-10(23-11)17(18,19)20/h4-6,9,14-16,26,29H,2-3,7H2,1H3,(H,23,24)(H,27,28)/t9-,14+,15-,16+/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]-1-methylimidazol-2-yl]propanoic acid?
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 has a molecular weight of 431.37 g/mol, XLogP of 0.52, 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]-1-methylimidazol-2-yl]propanoic acid is sourced from PubChem (CID 171557126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).