(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

C17H17F3N4O5 — CID 171557281

IUPAC(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](COc3cnccn3)(O2)[C@@H]1O
InChIInChI=1S/C17H17F3N4O5/c18-17(19,20)9-2-1-3-10(23-9)24-12-13(25)14(26)16(8-28-15(12)29-16)7-27-11-6-21-4-5-22-11/h1-6,12-15,25-26H,7-8H2,(H,23,24)/t12-,13-,14-,15+,16+/m1/s1
InChIKeyCNWUCDQUBYZOQB-SUJAAXHWSA-N
MW414.34 g/mol
LogP0.60
Rot. Bonds5

About (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol

(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (PubChem CID 171557281) has the molecular formula C17H17F3N4O5 and a molecular weight of 414.34 g/mol. Its IUPAC name is (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.

Molecular Properties

Compound Name(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
PubChem CID171557281
Molecular FormulaC17H17F3N4O5
Molecular Weight414.34 g/mol
Exact Mass414.12
IUPAC Name(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
SMILESO[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](COc3cnccn3)(O2)[C@@H]1O
InChIInChI=1S/C17H17F3N4O5/c18-17(19,20)9-2-1-3-10(23-9)24-12-13(25)14(26)16(8-28-15(12)29-16)7-27-11-6-21-4-5-22-11/h1-6,12-15,25-26H,7-8H2,(H,23,24)/t12-,13-,14-,15+,16+/m1/s1
InChIKeyCNWUCDQUBYZOQB-SUJAAXHWSA-N
XLogP0.60
TPSA118.85 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol with MolForge

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Related Compounds

(1S,2R,3R,4R,5S)-1-(methoxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171399982
(1S,2R,3R,4R,5S)-1-[[(E)-1-[(Z)-prop-2-enylideneamino]prop-1-enoxy]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171557598
5-[[(1S,2R,3R,4R,5S)-2,3-dihydroxy-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]pyrazine-2-carboxylic acid
CID 171558270
(1S,2R,3R,4R,5S)-1-(pyridazin-3-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 171558331
N-[(1S,2R,8R,9R,10S)-4,4-dimethyl-1-(pyrazin-2-yloxymethyl)-3,5,11,13-tetraoxatricyclo[8.2.1.02,8]tridecan-9-yl]-6-(trifluoromethyl)pyridin-2-amine
CID 171558883
(2R,3R,4R,5S)-2-(pyrazin-2-yloxymethyl)-5-[[6-(trifluoromethyl)-2-pyridinyl]amino]oxane-3,4-diol
CID 171558894
(1S,2R,3R,4R,5S)-1-(6-aminohexoxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176208808
(1S,2R,3R,4R,5S)-1-(6-azidohexoxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176208825
(1S,2R,3R,4R,5S)-1-[[[(1R)-1-[5-(2-methylpropyl)pyrimidin-2-yl]ethyl]amino]methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953480
(1S,2R,3R,4R,5S)-1-[(4-benzylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953488
(1S,2R,3R,4R,5S)-1-[(4-ethylpiperazin-1-yl)methyl]-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953603
(1S,2R,3R,4R,5S)-1-[[6-(2-methylpropyl)pyrazin-2-yl]oxymethyl]-4-[[6-(trifluoromethyl)pyrazin-2-yl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol
CID 176953622

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The IUPAC name of (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol (CID 171557281) is (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol.
What is the SMILES notation for (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The canonical SMILES for (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is O[C@@H]1[C@@H](Nc2cccc(C(F)(F)F)n2)[C@H]2OC[C@](COc3cnccn3)(O2)[C@@H]1O.
What is the InChIKey of (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
The InChIKey is CNWUCDQUBYZOQB-SUJAAXHWSA-N. The full InChI is InChI=1S/C17H17F3N4O5/c18-17(19,20)9-2-1-3-10(23-9)24-12-13(25)14(26)16(8-28-15(12)29-16)7-27-11-6-21-4-5-22-11/h1-6,12-15,25-26H,7-8H2,(H,23,24)/t12-,13-,14-,15+,16+/m1/s1.
What are the key properties of (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol?
(1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol has a molecular weight of 414.34 g/mol, XLogP of 0.60, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R,5S)-1-(pyrazin-2-yloxymethyl)-4-[[6-(trifluoromethyl)-2-pyridinyl]amino]-6,8-dioxabicyclo[3.2.1]octane-2,3-diol is sourced from PubChem (CID 171557281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).