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

C21H30F3N3O3 — CID 167221471

IUPAC(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CC2CC(CCC3CCC3)C2)[C@@H]1O
InChIInChI=1S/C21H30F3N3O3/c22-21(23,24)17-9-25-10-18(27-17)26-15-11-30-16(20(29)19(15)28)8-14-6-13(7-14)5-4-12-2-1-3-12/h9-10,12-16,19-20,28-29H,1-8,11H2,(H,26,27)/t13?,14?,15-,16?,19+,20-/m0/s1
InChIKeyIPAQBGSAJLXQQH-QFYKVLMASA-N
MW429.48 g/mol
LogP3.39
Rot. Bonds7

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

(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221471) has the molecular formula C21H30F3N3O3 and a molecular weight of 429.48 g/mol. Its IUPAC name is (3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221471
Molecular FormulaC21H30F3N3O3
Molecular Weight429.48 g/mol
Exact Mass429.22
IUPAC Name(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
SMILESO[C@@H]1[C@@H](Nc2cncc(C(F)(F)F)n2)COC(CC2CC(CCC3CCC3)C2)[C@@H]1O
InChIInChI=1S/C21H30F3N3O3/c22-21(23,24)17-9-25-10-18(27-17)26-15-11-30-16(20(29)19(15)28)8-14-6-13(7-14)5-4-12-2-1-3-12/h9-10,12-16,19-20,28-29H,1-8,11H2,(H,26,27)/t13?,14?,15-,16?,19+,20-/m0/s1
InChIKeyIPAQBGSAJLXQQH-QFYKVLMASA-N
XLogP3.39
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.48
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221471) is (3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.
What is the SMILES notation for (3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-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(CC2CC(CCC3CCC3)C2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is IPAQBGSAJLXQQH-QFYKVLMASA-N. The full InChI is InChI=1S/C21H30F3N3O3/c22-21(23,24)17-9-25-10-18(27-17)26-15-11-30-16(20(29)19(15)28)8-14-6-13(7-14)5-4-12-2-1-3-12/h9-10,12-16,19-20,28-29H,1-8,11H2,(H,26,27)/t13?,14?,15-,16?,19+,20-/m0/s1.
What are the key properties of (3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 429.48 g/mol, XLogP of 3.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-2-[[3-(2-cyclobutylethyl)cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).