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

C14H17F5N6 — CID 71558517

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(CC(F)(F)F)c2n1
InChIInChI=1S/C14H17F5N6/c1-12(2,3)11-20-9(24-5-4-13(15,16)6-24)8-10(21-11)25(23-22-8)7-14(17,18)19/h4-7H2,1-3H3
InChIKeyCVGXZNUSCBIOEV-UHFFFAOYSA-N
MW364.32 g/mol
LogP2.93
Rot. Bonds2

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine (PubChem CID 71558517) 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)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine
PubChem CID71558517
Molecular FormulaC14H17F5N6
Molecular Weight364.32 g/mol
Exact Mass364.14
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(CC(F)(F)F)c2n1
InChIInChI=1S/C14H17F5N6/c1-12(2,3)11-20-9(24-5-4-13(15,16)6-24)8-10(21-11)25(23-22-8)7-14(17,18)19/h4-7H2,1-3H3
InChIKeyCVGXZNUSCBIOEV-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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine (CID 71558517) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(CC(F)(F)F)c2n1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine?
The InChIKey is CVGXZNUSCBIOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F5N6/c1-12(2,3)11-20-9(24-5-4-13(15,16)6-24)8-10(21-11)25(23-22-8)7-14(17,18)19/h4-7H2,1-3H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(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)-3-(2,2,2-trifluoroethyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71558517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).