(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

C23H34F3N3O3 — CID 167491736

IUPAC(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CCC2CCC(CCC3CCC3)C2)[C@@H]1O
InChIInChI=1S/C23H34F3N3O3/c24-23(25,26)19-11-27-12-20(29-19)28-17-13-32-18(22(31)21(17)30)9-8-16-7-6-15(10-16)5-4-14-2-1-3-14/h11-12,14-18,21-22,30-31H,1-10,13H2,(H,28,29)/t15?,16?,17-,18?,21+,22-/m0/s1
InChIKeyLKFKQOXZODVIRN-MRPNIRKISA-N
MW457.54 g/mol
LogP4.17
Rot. Bonds8

About (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol

(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167491736) has the molecular formula C23H34F3N3O3 and a molecular weight of 457.54 g/mol. Its IUPAC name is (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167491736
Molecular FormulaC23H34F3N3O3
Molecular Weight457.54 g/mol
Exact Mass457.26
IUPAC Name(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CCC2CCC(CCC3CCC3)C2)[C@@H]1O
InChIInChI=1S/C23H34F3N3O3/c24-23(25,26)19-11-27-12-20(29-19)28-17-13-32-18(22(31)21(17)30)9-8-16-7-6-15(10-16)5-4-14-2-1-3-14/h11-12,14-18,21-22,30-31H,1-10,13H2,(H,28,29)/t15?,16?,17-,18?,21+,22-/m0/s1
InChIKeyLKFKQOXZODVIRN-MRPNIRKISA-N
XLogP4.17
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-methyl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171399995
(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-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetonitrile
CID 171557793
(2S,3R,4R,5S)-2-(fluoromethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557933
(2R,3R,4R,5S)-2-[2-[2-(2-aminoethoxy)ethoxy]ethoxymethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557937
(2R,3R,4R,5S)-2-(1,4-diazepan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558466
(2R,3R,4R,5S)-2-(azocan-1-ylmethyl)-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171558818
(2R,3R,4R,5S)-2-[[1-(piperidin-4-ylmethyl)piperidin-4-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 178510472
(5S)-2-[4-(cyclobutylmethyl)cyclohexyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 166975415
(2R,3R,4R,5S)-2-[[(4-cyclopentylcyclohexyl)amino]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221414
(2R,3R,4R,5S)-2-[[4-[3-(cyclopentylmethyl)cyclopentyl]piperazin-1-yl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221415

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167491736) is (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is O[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CCC2CCC(CCC3CCC3)C2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is LKFKQOXZODVIRN-MRPNIRKISA-N. The full InChI is InChI=1S/C23H34F3N3O3/c24-23(25,26)19-11-27-12-20(29-19)28-17-13-32-18(22(31)21(17)30)9-8-16-7-6-15(10-16)5-4-14-2-1-3-14/h11-12,14-18,21-22,30-31H,1-10,13H2,(H,28,29)/t15?,16?,17-,18?,21+,22-/m0/s1.
What are the key properties of (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 457.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167491736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).