N-[3-[4-[2-(3-hydroxypropyl)-4-(trifluoromethyl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI003817
- Name
- N-[3-[4-[2-(3-hydroxypropyl)-4-(trifluoromethyl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
- Molecular Formula
- C23H20F3N5O2
- Molecular Weight
- 455.16 g/mol
- Structure
-
- IUPAC Name
- N-[3-[4-[2-(3-hydroxypropyl)-4-(trifluoromethyl)-1H-imidazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]prop-2-enamide
- InChI
- InChI=1S/C23H20F3N5O2/c1-2-18(33)29-14-6-3-5-13(11-14)16-12-28-22-19(16)15(8-9-27-22)20-21(23(24,25)26)31-17(30-20)7-4-10-32/h2-3,5-6,8-9,11-12,32H,1,4,7,10H2,(H,27,28)(H,29,33)(H,30,31)
- InChI Key
- AJNQFQXKWHQTNH-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(-c2c[nH]c3nccc(-c4[nH]c(CCCO)nc4C(F)(F)F)c23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
455.16 g/mol
Computed by RDKit
- logP
-
3.82
Computed by ALOGPS
- logS
-
-4.55
Computed by ALOGPS
- Heavy Atom Count
-
33
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
4
Computed by RDKit
- Hydrogen Bond Donor Count
-
4
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
106.69 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.