[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1,5-diphenylpyrazol-3-yl)azetidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI003893
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1,5-diphenylpyrazol-3-yl)azetidine-1-carboxylate
- Molecular Formula
- C22H17F6N3O2
- Molecular Weight
- 469.12 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1,5-diphenylpyrazol-3-yl)azetidine-1-carboxylate
- InChI
- InChI=1S/C22H17F6N3O2/c23-21(24,25)19(22(26,27)28)33-20(32)30-12-15(13-30)17-11-18(14-7-3-1-4-8-14)31(29-17)16-9-5-2-6-10-16/h1-11,15,19H,12-13H2
- InChI Key
- PSQIBGZSYGJJIH-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2cc(-c3ccccc3)n(-c3ccccc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
469.12 g/mol
Computed by RDKit
- logP
-
5.8
Computed by ALOGPS
- logS
-
-5.34
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
4
Computed by RDKit
- Topological Polar Surface Area
-
47.36 Å2
Computed by RDKit
3D Structure
Show Warhead
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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Similar compounds in Virtual Screening library
No similar compounds in the virtual screening library found for this inhibitor.
Similar Natural compounds
No similar natural compounds found for this inhibitor.