[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1-phenylpyrazol-3-yl)azetidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI003718
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1-phenylpyrazol-3-yl)azetidine-1-carboxylate
- Molecular Formula
- C16H13F6N3O2
- Molecular Weight
- 393.09 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1-phenylpyrazol-3-yl)azetidine-1-carboxylate
- InChI
- InChI=1S/C16H13F6N3O2/c17-15(18,19)13(16(20,21)22)27-14(26)24-8-10(9-24)12-6-7-25(23-12)11-4-2-1-3-5-11/h1-7,10,13H,8-9H2
- InChI Key
- ZWEMGIQYCJPRLW-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccccc3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
393.09 g/mol
Computed by RDKit
- logP
-
4.44
Computed by ALOGPS
- logS
-
-4.69
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
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 |
|---|
Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.