N-[2-[5-Chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI001935
- Name
- N-[2-[5-Chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
- Molecular Formula
- C17H13ClF2N6O2
- Molecular Weight
- 406.8 g/mol
- Structure
-
- IUPAC Name
- N-[2-[5-chloro-2-[[1-(difluoromethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide
- InChI
- InChI=1S/C17H13ClF2N6O2/c1-2-14(27)24-12-5-3-4-6-13(12)28-15-11(18)8-21-17(25-15)23-10-7-22-26(9-10)16(19)20/h2-9,16H,1H2,(H,24,27)(H,21,23,25)
- InChI Key
- JDBLJGQEXWERKN-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1ccccc1Oc1nc(Nc2cnn(C(F)F)c2)ncc1Cl
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
406.8 g/mol
Computed by RDKit
- logP
-
3.89
Computed by ALOGPS
- logS
-
-4.79
Computed by ALOGPS
- Heavy Atom Count
-
28
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
93.96 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.