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

C25H36F3N3O3 — CID 167221671

IUPAC(3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]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(CCC3CCC3C3CCC3)C2)[C@@H]1O
InChIInChI=1S/C25H36F3N3O3/c26-25(27,28)21-11-29-12-22(31-21)30-19-13-34-20(24(33)23(19)32)10-15-8-14(9-15)4-5-17-6-7-18(17)16-2-1-3-16/h11-12,14-20,23-24,32-33H,1-10,13H2,(H,30,31)/t14?,15?,17?,18?,19-,20?,23+,24-/m0/s1
InChIKeyMNZCRUHVKZIEBK-CSFOBYGBSA-N
MW483.58 g/mol
LogP4.42
Rot. Bonds8

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

(3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (PubChem CID 167221671) has the molecular formula C25H36F3N3O3 and a molecular weight of 483.58 g/mol. Its IUPAC name is (3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
PubChem CID167221671
Molecular FormulaC25H36F3N3O3
Molecular Weight483.58 g/mol
Exact Mass483.27
IUPAC Name(3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]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(CCC3CCC3C3CCC3)C2)[C@@H]1O
InChIInChI=1S/C25H36F3N3O3/c26-25(27,28)21-11-29-12-22(31-21)30-19-13-34-20(24(33)23(19)32)10-15-8-14(9-15)4-5-17-6-7-18(17)16-2-1-3-16/h11-12,14-20,23-24,32-33H,1-10,13H2,(H,30,31)/t14?,15?,17?,18?,19-,20?,23+,24-/m0/s1
InChIKeyMNZCRUHVKZIEBK-CSFOBYGBSA-N
XLogP4.42
TPSA87.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.58
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-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-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The IUPAC name of (3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol (CID 167221671) is (3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]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-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The canonical SMILES for (3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]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(CCC3CCC3C3CCC3)C2)[C@@H]1O.
What is the InChIKey of (3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
The InChIKey is MNZCRUHVKZIEBK-CSFOBYGBSA-N. The full InChI is InChI=1S/C25H36F3N3O3/c26-25(27,28)21-11-29-12-22(31-21)30-19-13-34-20(24(33)23(19)32)10-15-8-14(9-15)4-5-17-6-7-18(17)16-2-1-3-16/h11-12,14-20,23-24,32-33H,1-10,13H2,(H,30,31)/t14?,15?,17?,18?,19-,20?,23+,24-/m0/s1.
What are the key properties of (3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol?
(3R,4R,5S)-2-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol has a molecular weight of 483.58 g/mol, XLogP of 4.42, 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-[[3-[2-(2-cyclobutylcyclobutyl)ethyl]cyclobutyl]methyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol is sourced from PubChem (CID 167221671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).