7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004662
- Name
- 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- Molecular Formula
- C23H20F3N5O3
- Molecular Weight
- 471.15 g/mol
- Structure
-
- IUPAC Name
- 7-[2-(prop-2-enoylamino)phenyl]-2-[4-(trifluoromethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
- InChI
- InChI=1S/C23H20F3N5O3/c1-2-18(32)29-16-6-4-3-5-15(16)17-11-12-28-22-19(21(27)33)20(30-31(17)22)13-7-9-14(10-8-13)34-23(24,25)26/h2-10,17,28H,1,11-12H2,(H2,27,33)(H,29,32)
- InChI Key
- CXOPEXZCBUQYKF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(OC(F)(F)F)cc3)nn21
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
471.15 g/mol
Computed by RDKit
- logP
-
3.45
Computed by ALOGPS
- logS
-
-4.9
Computed by ALOGPS
- Heavy Atom Count
-
34
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
6
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
6
Computed by RDKit
- Topological Polar Surface Area
-
111.27 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.