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

C36H50F6N6O6 — CID 167491161

IUPAC(3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CCCC2CCC(CCC3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)C2CCC2CCC2)[C@@H]1O
InChIInChI=1S/C36H50F6N6O6/c37-35(38,39)27-13-43-15-29(47-27)45-23-17-53-25(33(51)31(23)49)6-2-5-20-8-9-21(22(20)11-7-19-3-1-4-19)10-12-26-34(52)32(50)24(18-54-26)46-30-16-44-14-28(48-30)36(40,41)42/h13-16,19-26,31-34,49-52H,1-12,17-18H2,(H,45,47)(H,46,48)/t20?,21?,22?,23-,24-,25?,26?,31+,32+,33-,34-/m0/s1
InChIKeyBNYINGORRRRHIF-BLHCBJQHSA-N
MW776.82 g/mol
LogP4.98
Rot. Bonds14

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

(3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167491161) has the molecular formula C36H50F6N6O6 and a molecular weight of 776.82 g/mol. Its IUPAC name is (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167491161
Molecular FormulaC36H50F6N6O6
Molecular Weight776.82 g/mol
Exact Mass776.37
IUPAC Name(3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CCCC2CCC(CCC3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)C2CCC2CCC2)[C@@H]1O
InChIInChI=1S/C36H50F6N6O6/c37-35(38,39)27-13-43-15-29(47-27)45-23-17-53-25(33(51)31(23)49)6-2-5-20-8-9-21(22(20)11-7-19-3-1-4-19)10-12-26-34(52)32(50)24(18-54-26)46-30-16-44-14-28(48-30)36(40,41)42/h13-16,19-26,31-34,49-52H,1-12,17-18H2,(H,45,47)(H,46,48)/t20?,21?,22?,23-,24-,25?,26?,31+,32+,33-,34-/m0/s1
InChIKeyBNYINGORRRRHIF-BLHCBJQHSA-N
XLogP4.98
TPSA175.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.82
LogP ≤ 54.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol with MolForge

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Related Compounds

(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
(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221471
(3R,4R,5S)-2-[[3-[2-(3-cyclopentylcyclopentyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221656
(3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167221671
2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone
CID 167490950
[3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
CID 167491175
6-Cyclobutyl-5-[[5-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol;methanol
CID 167491654
(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)cyclopentyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167491736
(2R,3R,4R,5R)-2-methyl-6-propan-2-yl-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 171557284

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167491161) is (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-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(CCCC2CCC(CCC3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)C2CCC2CCC2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is BNYINGORRRRHIF-BLHCBJQHSA-N. The full InChI is InChI=1S/C36H50F6N6O6/c37-35(38,39)27-13-43-15-29(47-27)45-23-17-53-25(33(51)31(23)49)6-2-5-20-8-9-21(22(20)11-7-19-3-1-4-19)10-12-26-34(52)32(50)24(18-54-26)46-30-16-44-14-28(48-30)36(40,41)42/h13-16,19-26,31-34,49-52H,1-12,17-18H2,(H,45,47)(H,46,48)/t20?,21?,22?,23-,24-,25?,26?,31+,32+,33-,34-/m0/s1.
What are the key properties of (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 776.82 g/mol, XLogP of 4.98, 14 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167491161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).