[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1-pyrazin-2-ylpyrazol-3-yl)azetidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI003914
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1-pyrazin-2-ylpyrazol-3-yl)azetidine-1-carboxylate
- Molecular Formula
- C14H11F6N5O2
- Molecular Weight
- 395.08 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1-pyrazin-2-ylpyrazol-3-yl)azetidine-1-carboxylate
- InChI
- InChI=1S/C14H11F6N5O2/c15-13(16,17)11(14(18,19)20)27-12(26)24-6-8(7-24)9-1-4-25(23-9)10-5-21-2-3-22-10/h1-5,8,11H,6-7H2
- InChI Key
- FPWBVHPXYKIJOM-UHFFFAOYSA-N
- Canonical SMILES
- O=C(OC(C(F)(F)F)C(F)(F)F)N1CC(c2ccn(-c3cnccn3)n2)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
395.08 g/mol
Computed by RDKit
- logP
-
3.31
Computed by ALOGPS
- logS
-
-4.3
Computed by ALOGPS
- Heavy Atom Count
-
27
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
3
Computed by RDKit
- Topological Polar Surface Area
-
73.14 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.