(2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C17H27F3N4O6 — CID 171557937

IUPAC(2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESNCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H27F3N4O6/c18-17(19,20)13-7-22-8-14(24-13)23-11-9-30-12(16(26)15(11)25)10-29-6-5-28-4-3-27-2-1-21/h7-8,11-12,15-16,25-26H,1-6,9-10,21H2,(H,23,24)/t11-,12+,15+,16-/m0/s1
InChIKeyROZJFWXXSCFYDQ-OJDYBEQGSA-N
MW440.42 g/mol
LogP-0.60
Rot. Bonds12

About (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 171557937) has the molecular formula C17H27F3N4O6 and a molecular weight of 440.42 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID171557937
Molecular FormulaC17H27F3N4O6
Molecular Weight440.42 g/mol
Exact Mass440.19
IUPAC Name(2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESNCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C17H27F3N4O6/c18-17(19,20)13-7-22-8-14(24-13)23-11-9-30-12(16(26)15(11)25)10-29-6-5-28-4-3-27-2-1-21/h7-8,11-12,15-16,25-26H,1-6,9-10,21H2,(H,23,24)/t11-,12+,15+,16-/m0/s1
InChIKeyROZJFWXXSCFYDQ-OJDYBEQGSA-N
XLogP-0.60
TPSA141.21 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 5-0.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
(1S,2R,3R,4R,5S)-1-(hydroxymethyl)-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 168087334
(2R,3R,4R,5S)-2-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171399995
2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylamino]acetic acid
CID 171400083
(2R,3R,4R,5S)-2-(azepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556588
(2S,3R,4R,5S)-2-(difluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171556728
2-[4-[4-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methyl]piperazin-1-yl]piperidin-1-yl]acetic acid
CID 171556827
(2R,3R,4R,5R,6S)-2-(hydroxymethyl)-6-(2-methoxyethoxy)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557002
(3S,4R,5S)-1-(2,2,2-trifluoroethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557102
(3S,4R,5S)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]piperidine-3,4-diol
CID 171557158
(2R,3R,4R,5S)-2-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557212

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 171557937) is (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is NCCOCCOCCOC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is ROZJFWXXSCFYDQ-OJDYBEQGSA-N. The full InChI is InChI=1S/C17H27F3N4O6/c18-17(19,20)13-7-22-8-14(24-13)23-11-9-30-12(16(26)15(11)25)10-29-6-5-28-4-3-27-2-1-21/h7-8,11-12,15-16,25-26H,1-6,9-10,21H2,(H,23,24)/t11-,12+,15+,16-/m0/s1.
What are the key properties of (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 440.42 g/mol, XLogP of -0.60, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 171557937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).