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

C14H17F5N6 — CID 71576441

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CC(F)(F)F)nc2n1
InChIInChI=1S/C14H17F5N6/c1-12(2,3)11-20-9-8(22-25(23-9)7-14(17,18)19)10(21-11)24-5-4-13(15,16)6-24/h4-7H2,1-3H3
InChIKeyQSRNVFRWHSSQNS-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.93
Rot. Bonds2

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine (PubChem CID 71576441) has the molecular formula C14H17F5N6 and a molecular weight of 364.32 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine
PubChem CID71576441
Molecular FormulaC14H17F5N6
Molecular Weight364.32 g/mol
Exact Mass364.14
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CC(F)(F)F)nc2n1
InChIInChI=1S/C14H17F5N6/c1-12(2,3)11-20-9-8(22-25(23-9)7-14(17,18)19)10(21-11)24-5-4-13(15,16)6-24/h4-7H2,1-3H3
InChIKeyQSRNVFRWHSSQNS-UHFFFAOYSA-N
XLogP2.93
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine (CID 71576441) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CC(F)(F)F)nc2n1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine?
The InChIKey is QSRNVFRWHSSQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N6/c1-12(2,3)11-20-9-8(22-25(23-9)7-14(17,18)19)10(21-11)24-5-4-13(15,16)6-24/h4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine has a molecular weight of 364.32 g/mol, XLogP of 2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71576441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).