2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoro-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
Inhibitor information
- CovInDB Inhibitor
- CI004476
- Name
- 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoro-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- Molecular Formula
- C25H31FN6O3
- Molecular Weight
- 482.24 g/mol
- Structure
-
- IUPAC Name
- 2-[4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]anilino]-5-fluoro-6-[(3S)-3-(prop-2-enoylamino)pyrrolidin-1-yl]pyridine-3-carboxamide
- InChI
- InChI=1S/C25H31FN6O3/c1-4-22(33)28-18-9-10-31(14-18)25-21(26)11-20(23(27)34)24(30-25)29-17-5-7-19(8-6-17)32-12-15(2)35-16(3)13-32/h4-8,11,15-16,18H,1,9-10,12-14H2,2-3H3,(H2,27,34)(H,28,33)(H,29,30)/t15-,16+,18-/m0/s1
- InChI Key
- UMZLBMHXTFHHHS-JZXOWHBKSA-N
- Canonical SMILES
- C=CC(=O)N[C@H]1CCN(c2nc(Nc3ccc(N4C[C@H](C)O[C@H](C)C4)cc3)c(C(N)=O)cc2F)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
482.24 g/mol
Computed by RDKit
- logP
-
3.43
Computed by ALOGPS
- logS
-
-3.83
Computed by ALOGPS
- Heavy Atom Count
-
35
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
112.82 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.