4-Fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyridin-4-yl]amino]benzamide
Inhibitor information
- CovInDB Inhibitor
- CI001762
- Name
- 4-Fluoro-N-methyl-2-[[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyridin-4-yl]amino]benzamide
- Molecular Formula
- C19H20F4N4O2
- Molecular Weight
- 412.4 g/mol
- Structure
-
- IUPAC Name
- 4-fluoro-N-methyl-2-[[2-(tetrahydropyran-4-ylamino)-5-(trifluoromethyl)-4-pyridyl]amino]benzamide
- InChI
- InChI=1S/C19H20F4N4O2/c1-24-18(28)13-3-2-11(20)8-15(13)27-16-9-17(25-10-14(16)19(21,22)23)26-12-4-6-29-7-5-12/h2-3,8-10,12H,4-7H2,1H3,(H,24,28)(H2,25,26,27)
- InChI Key
- ZPZUBNVYVTYUSH-UHFFFAOYSA-N
- Canonical SMILES
- CNC(=O)c1ccc(F)cc1Nc1cc(NC2CCOCC2)ncc1C(F)(F)F
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
412.4 g/mol
Computed by RDKit
- logP
-
3.59
Computed by ALOGPS
- logS
-
-4.29
Computed by ALOGPS
- Heavy Atom Count
-
29
Computed by RDKit
- Ring Count
-
3
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
5
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
5
Computed by RDKit
- Topological Polar Surface Area
-
75.28 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.