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

C36H44F6N6O6 — CID 167491147

IUPAC(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]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(CCC3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)c(CCC3CCC3)c2)[C@@H]1O
InChIInChI=1S/C36H44F6N6O6/c37-35(38,39)27-13-43-15-29(47-27)45-23-17-53-25(33(51)31(23)49)10-6-20-5-7-21(22(12-20)8-4-19-2-1-3-19)9-11-26-34(52)32(50)24(18-54-26)46-30-16-44-14-28(48-30)36(40,41)42/h5,7,12-16,19,23-26,31-34,49-52H,1-4,6,8-11,17-18H2,(H,45,47)(H,46,48)/t23-,24-,25?,26?,31+,32+,33-,34-/m0/s1
InChIKeyLQFHMUHODQFLDT-UUYKUHQGSA-N
MW770.77 g/mol
LogP4.10
Rot. Bonds13

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

(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167491147) has the molecular formula C36H44F6N6O6 and a molecular weight of 770.77 g/mol. Its IUPAC name is (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167491147
Molecular FormulaC36H44F6N6O6
Molecular Weight770.77 g/mol
Exact Mass770.32
IUPAC Name(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]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(CCC3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)c(CCC3CCC3)c2)[C@@H]1O
InChIInChI=1S/C36H44F6N6O6/c37-35(38,39)27-13-43-15-29(47-27)45-23-17-53-25(33(51)31(23)49)10-6-20-5-7-21(22(12-20)8-4-19-2-1-3-19)9-11-26-34(52)32(50)24(18-54-26)46-30-16-44-14-28(48-30)36(40,41)42/h5,7,12-16,19,23-26,31-34,49-52H,1-4,6,8-11,17-18H2,(H,45,47)(H,46,48)/t23-,24-,25?,26?,31+,32+,33-,34-/m0/s1
InChIKeyLQFHMUHODQFLDT-UUYKUHQGSA-N
XLogP4.10
TPSA175.00 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.77
LogP ≤ 54.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167491147) is (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]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)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]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(CCC3OC[C@H](Nc4cncc(C(F)(F)F)n4)[C@@H](O)[C@H]3O)c(CCC3CCC3)c2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is LQFHMUHODQFLDT-UUYKUHQGSA-N. The full InChI is InChI=1S/C36H44F6N6O6/c37-35(38,39)27-13-43-15-29(47-27)45-23-17-53-25(33(51)31(23)49)10-6-20-5-7-21(22(12-20)8-4-19-2-1-3-19)9-11-26-34(52)32(50)24(18-54-26)46-30-16-44-14-28(48-30)36(40,41)42/h5,7,12-16,19,23-26,31-34,49-52H,1-4,6,8-11,17-18H2,(H,45,47)(H,46,48)/t23-,24-,25?,26?,31+,32+,33-,34-/m0/s1.
What are the key properties of (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 770.77 g/mol, XLogP of 4.10, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[2-[3-(2-cyclobutylethyl)-4-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]phenyl]ethyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167491147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).