5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine

C20H21F5N6O — CID 71576491

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3OC(F)(F)F)nc2n1
InChIInChI=1S/C20H21F5N6O/c1-18(2,3)17-26-15-14(16(27-17)30-9-8-19(21,22)11-30)28-31(29-15)10-12-6-4-5-7-13(12)32-20(23,24)25/h4-7H,8-11H2,1-3H3
InChIKeyJQPMJYLONLNPGD-UHFFFAOYSA-N
MW456.42 g/mol
LogP4.31
Rot. Bonds4

About 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine (PubChem CID 71576491) has the molecular formula C20H21F5N6O and a molecular weight of 456.42 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine
PubChem CID71576491
Molecular FormulaC20H21F5N6O
Molecular Weight456.42 g/mol
Exact Mass456.17
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3OC(F)(F)F)nc2n1
InChIInChI=1S/C20H21F5N6O/c1-18(2,3)17-26-15-14(16(27-17)30-9-8-19(21,22)11-30)28-31(29-15)10-12-6-4-5-7-13(12)32-20(23,24)25/h4-7H,8-11H2,1-3H3
InChIKeyJQPMJYLONLNPGD-UHFFFAOYSA-N
XLogP4.31
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine (CID 71576491) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3OC(F)(F)F)nc2n1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is JQPMJYLONLNPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N6O/c1-18(2,3)17-26-15-14(16(27-17)30-9-8-19(21,22)11-30)28-31(29-15)10-12-6-4-5-7-13(12)32-20(23,24)25/h4-7H,8-11H2,1-3H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 456.42 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[[2-(trifluoromethoxy)phenyl]methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71576491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).