
 CHEMBL3903125

 71 74  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL3903125

>  <PubChem CID>
70929068

>  <Formula>
C27H32F3N7O2

>  <Molecular Weight>
543.595000

>  <IUPAC Name>
2-[(2R)-4-(6-benzyl-4,5-dimethylpyridazin-3-yl)-2-methylpiperazin-1-yl]-N-(2-hydroxyethyl)-N-methyl-4-(trifluoromethyl)pyrimidine-5-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C(=N2)C(F)(F)F)C(=O)N(C)CCO)C3=NN=C(C(=C3C)C)CC4=CC=CC=C4

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C(=N2)C(F)(F)F)C(=O)N(C)CCO)C3=NN=C(C(=C3C)C)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H32F3N7O2/c1-17-16-36(24-19(3)18(2)22(33-34-24)14-20-8-6-5-7-9-20)10-11-37(17)26-31-15-21(23(32-26)27(28,29)30)25(39)35(4)12-13-38/h5-9,15,17,38H,10-14,16H2,1-4H3/t17-/m1/s1

>  <InChI Key>
BRTCBDHYZVDJEV-QGZVFWFLSA-N

