N-[5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI008378
- Name
- N-[5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridyl]prop-2-enamide
- Molecular Formula
- C22H16ClF3N4O2
- Molecular Weight
- 460.0913881 g/mol
- Structure
-
- IUPAC Name
- N-[5-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-2-pyridyl]prop-2-enamide
- InChI
- InChI=1S/C22H16ClF3N4O2/c1-2-20(31)30-19-10-5-14(12-27-19)13-3-6-15(7-4-13)28-21(32)29-16-8-9-18(23)17(11-16)22(24,25)26/h2-12H,1H2,(H,27,30,31)(H2,28,29,32)
- InChI Key
- ZDLQELFFSGCMII-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)cn1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
460.0913881 g/mol
Computed by RDKit
- logP
-
5.04
Computed by ALOGPS
- logS
-
-5.71
Computed by ALOGPS
- Heavy Atom Count
-
32
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 |
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