rel-(5R,7S)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
Chemical Structure Depiction of
rel-(5R,7S)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
rel-(5R,7S)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
Compound characteristics
| Compound ID: | C301-1382 |
| Compound Name: | rel-(5R,7S)-3-[5-chloro-4-(2,4-difluoroanilino)-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid |
| Molecular Weight: | 435.86 |
| Molecular Formula: | C21 H20 Cl F2 N3 O3 |
| Smiles: | [H][C@]12CC3(CC(C1)(C[C@@]([H])(C3)C2)N1C(C(=C(C=N1)Nc1ccc(cc1F)F)[Cl])=O)C(O)=O |
| Stereo: | MIXTURE OF STEREOISOMERS |
| logP: | 4.2394 |
| logD: | 1.9537 |
| logSw: | -4.4217 |
| Hydrogen bond acceptors count: | 6 |
| Hydrogen bond donors count: | 2 |
| Polar surface area: | 63.206 |
| InChI Key: | CIQOOSHGNFSUEA-SXMJFFMQSA-N |