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

C13H17F3N4O5 — CID 171400083

IUPAC2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid
SMILESO=C(O)CNC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N4O5/c14-13(15,16)8-2-18-3-9(20-8)19-6-5-25-7(12(24)11(6)23)1-17-4-10(21)22/h2-3,6-7,11-12,17,23-24H,1,4-5H2,(H,19,20)(H,21,22)/t6-,7+,11+,12-/m0/s1
InChIKeyDLHANDYNKKNIGR-QEPVFIOASA-N
MW366.30 g/mol
LogP-0.93
Rot. Bonds6

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

2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid (PubChem CID 171400083) has the molecular formula C13H17F3N4O5 and a molecular weight of 366.30 g/mol. Its IUPAC name is 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid
PubChem CID171400083
Molecular FormulaC13H17F3N4O5
Molecular Weight366.30 g/mol
Exact Mass366.12
IUPAC Name2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid
SMILESO=C(O)CNC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H17F3N4O5/c14-13(15,16)8-2-18-3-9(20-8)19-6-5-25-7(12(24)11(6)23)1-17-4-10(21)22/h2-3,6-7,11-12,17,23-24H,1,4-5H2,(H,19,20)(H,21,22)/t6-,7+,11+,12-/m0/s1
InChIKeyDLHANDYNKKNIGR-QEPVFIOASA-N
XLogP-0.93
TPSA136.83 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 5-0.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221665
(2R,3R,4R,5S)-2-(hydroxymethyl)-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167408590
N-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]formamide
CID 167221338
(2R,3R,4R,5R)-2-(hydroxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221498
(2R,3R,4R,5S)-2-(piperidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221554
(2R,3R,4R,5S)-2-(pyrrolidin-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221555
(2R,3R,4R,5S)-2-(methylaminomethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221558
2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]acetic acid
CID 167221570
2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]-2-oxoethoxy]ethoxy]acetic acid
CID 167221571
N-[(3aS,4R,7S,7aR)-4-(aminomethyl)-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl]-6-(trifluoromethyl)pyrazin-2-amine
CID 167221591
((3aR,4R,7S,7aR)-2,2-dimethyl-7-((6-(trifluoromethyl)pyrazin-2-yl)amino)tetrahydro-4H-[1,3]dioxolo[4,5-c]pyran-4-yl)methanol
CID 167221666
(2R,3R,4R,5S)-2-[(dimethylamino)methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221691

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid?
The IUPAC name of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid (CID 171400083) is 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid is O=C(O)CNC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid?
The InChIKey is DLHANDYNKKNIGR-QEPVFIOASA-N. The full InChI is InChI=1S/C13H17F3N4O5/c14-13(15,16)8-2-18-3-9(20-8)19-6-5-25-7(12(24)11(6)23)1-17-4-10(21)22/h2-3,6-7,11-12,17,23-24H,1,4-5H2,(H,19,20)(H,21,22)/t6-,7+,11+,12-/m0/s1.
What are the key properties of 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid?
2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid has a molecular weight of 366.30 g/mol, XLogP of -0.93, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid is sourced from PubChem (CID 171400083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).