[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-[1-(3,4-difluorophenyl)pyrazol-3-yl]azetidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI004084
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-[1-(3,4-difluorophenyl)pyrazol-3-yl]azetidine-1-carboxylate
- Molecular Formula
- C16H11F8N3O2
- Molecular Weight
- 429.07 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-[1-(3,4-difluorophenyl)pyrazol-3-yl]azetidine-1-carboxylate
- InChI
- InChI=1S/C16H11F8N3O2/c17-10-2-1-9(5-11(10)18)27-4-3-12(25-27)8-6-26(7-8)14(28)29-13(15(19,20)21)16(22,23)24/h1-5,8,13H,6-7H2
- InChI Key
- BYEVCAAOJJRMDC-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3ccc(F)c(F)c3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
429.07 g/mol
Computed by RDKit
- logP
-
4.58
Computed by ALOGPS
- logS
-
-4.94
Computed by ALOGPS
- Heavy Atom Count
-
29
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 |
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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.