5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine

C36H33F5N8 — CID 86683333

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3C(F)(F)F)c2n1
InChIInChI=1S/C36H33F5N8/c1-33(2,3)32-42-30(47-20-19-34(37,38)23-47)28-31(43-32)48(46-44-28)21-24-22-49(45-29(24)36(39,40)41)35(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,22H,19-21,23H2,1-3H3
InChIKeyQVXWJUSIERMMTD-UHFFFAOYSA-N
MW672.71 g/mol
LogP7.47
Rot. Bonds7

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine (PubChem CID 86683333) has the molecular formula C36H33F5N8 and a molecular weight of 672.71 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
PubChem CID86683333
Molecular FormulaC36H33F5N8
Molecular Weight672.71 g/mol
Exact Mass672.27
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3C(F)(F)F)c2n1
InChIInChI=1S/C36H33F5N8/c1-33(2,3)32-42-30(47-20-19-34(37,38)23-47)28-31(43-32)48(46-44-28)21-24-22-49(45-29(24)36(39,40)41)35(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,22H,19-21,23H2,1-3H3
InChIKeyQVXWJUSIERMMTD-UHFFFAOYSA-N
XLogP7.47
TPSA77.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]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)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine (CID 86683333) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nnn(Cc3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)nc3C(F)(F)F)c2n1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is QVXWJUSIERMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F5N8/c1-33(2,3)32-42-30(47-20-19-34(37,38)23-47)28-31(43-32)48(46-44-28)21-24-22-49(45-29(24)36(39,40)41)35(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27/h4-18,22H,19-21,23H2,1-3H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 672.71 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[[3-(trifluoromethyl)-1-tritylpyrazol-4-yl]methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 86683333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).