N-[5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-phenyl]-2-pyridyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI008374
- Name
- N-[5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-phenyl]-2-pyridyl]prop-2-enamide
- Molecular Formula
- C23H18ClF3N4O2
- Molecular Weight
- 474.1070382 g/mol
- Structure
-
- IUPAC Name
- N-[5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]-3-methyl-phenyl]-2-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C23H18ClF3N4O2/c1-3-21(32)31-20-9-5-15(12-28-20)14-4-8-19(13(2)10-14)30-22(33)29-16-6-7-18(24)17(11-16)23(25,26)27/h3-12H,1H2,2H3,(H,28,31,32)(H2,29,30,33)
- InChI Key
- XYBVTFXPJMWDAX-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(C)c2)cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
474.1070382 g/mol
Computed by RDKit
- logP
-
5.15
Computed by ALOGPS
- logS
-
-5.73
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
3
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
83.12 Å2
Computed by RDKit
3D Structure
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.