[2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1-methylpyrazol-3-yl)azetidine-1-carboxylate
Inhibitor information
- CovInDB Inhibitor
- CI004172
- Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1-methylpyrazol-3-yl)azetidine-1-carboxylate
- Molecular Formula
- C11H11F6N3O2
- Molecular Weight
- 331.08 g/mol
- Structure
-
- IUPAC Name
- [2,2,2-trifluoro-1-(trifluoromethyl)ethyl]3-(1-methylpyrazol-3-yl)azetidine-1-carboxylate
- InChI
- InChI=1S/C11H11F6N3O2/c1-19-3-2-7(18-19)6-4-20(5-6)9(21)22-8(10(12,13)14)11(15,16)17/h2-3,6,8H,4-5H2,1H3
- InChI Key
- QRQKMTDKGBTTRD-UHFFFAOYSA-N
- Canonical SMILES
- Cn1ccc(C2CN(C(=O)OC(C(F)(F)F)C(F)(F)F)C2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
331.08 g/mol
Computed by RDKit
- logP
-
3.18
Computed by ALOGPS
- logS
-
-3.66
Computed by ALOGPS
- Heavy Atom Count
-
22
Computed by RDKit
- Ring Count
-
2
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
0
Computed by RDKit
- Rotatable Bond Count
-
2
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.