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

C14H17F3N4O6 — CID 167221728

IUPAC3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17F3N4O6/c15-14(16,17)8-3-18-4-9(21-8)20-6-5-27-7(13(26)12(6)25)2-19-10(22)1-11(23)24/h3-4,6-7,12-13,25-26H,1-2,5H2,(H,19,22)(H,20,21)(H,23,24)/t6-,7+,12+,13-/m0/s1
InChIKeyHEKHJEODONUPIM-CLBUKXALSA-N
MW394.31 g/mol
LogP-1.01
Rot. Bonds6

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

3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid (PubChem CID 167221728) has the molecular formula C14H17F3N4O6 and a molecular weight of 394.31 g/mol. Its IUPAC name is 3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid
PubChem CID167221728
Molecular FormulaC14H17F3N4O6
Molecular Weight394.31 g/mol
Exact Mass394.11
IUPAC Name3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid
SMILESO=C(O)CC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17F3N4O6/c15-14(16,17)8-3-18-4-9(21-8)20-6-5-27-7(13(26)12(6)25)2-19-10(22)1-11(23)24/h3-4,6-7,12-13,25-26H,1-2,5H2,(H,19,22)(H,20,21)(H,23,24)/t6-,7+,12+,13-/m0/s1
InChIKeyHEKHJEODONUPIM-CLBUKXALSA-N
XLogP-1.01
TPSA153.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.31
LogP ≤ 5-1.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

CID 167221665
CID 167221665
CID 167408590
CID 167408590
CID 167221296
CID 167221296
CID 167221301
CID 167221301
CID 167221302
CID 167221302
CID 167221304
CID 167221304
CID 167221338
CID 167221338
CID 167221401
CID 167221401
CID 167221405
CID 167221405
CID 167221480
CID 167221480
CID 167221498
CID 167221498
CID 167221554
CID 167221554

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid (CID 167221728) is 3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid is O=C(O)CC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid?
The InChIKey is HEKHJEODONUPIM-CLBUKXALSA-N. The full InChI is InChI=1S/C14H17F3N4O6/c15-14(16,17)8-3-18-4-9(21-8)20-6-5-27-7(13(26)12(6)25)2-19-10(22)1-11(23)24/h3-4,6-7,12-13,25-26H,1-2,5H2,(H,19,22)(H,20,21)(H,23,24)/t6-,7+,12+,13-/m0/s1.
What are the key properties of 3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid?
3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid has a molecular weight of 394.31 g/mol, XLogP of -1.01, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 167221728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).