
 CHEMBL2315936

 64 68  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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  1 38  1  0  0  0
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  2  3  1  0  0  0
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  4 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2315936

>  <PubChem CID>
54768836

>  <Formula>
C27H27F3N6O

>  <Molecular Weight>
508.549000

>  <IUPAC Name>
N-[1-[4-(2-cyanophenyl)cyclohexyl]azetidin-3-yl]-2-[[6-(trifluoromethyl)quinazolin-4-yl]amino]acetamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(CCC1C2=CC=CC=C2C#N)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC(CCC1C2=CC=CC=C2C#N)N3CC(C3)NC(=O)CNC4=NC=NC5=C4C=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H27F3N6O/c28-27(29,30)19-7-10-24-23(11-19)26(34-16-33-24)32-13-25(37)35-20-14-36(15-20)21-8-5-17(6-9-21)22-4-2-1-3-18(22)12-31/h1-4,7,10-11,16-17,20-21H,5-6,8-9,13-15H2,(H,35,37)(H,32,33,34)

>  <InChI Key>
PWBWAGXCEDGBQO-UHFFFAOYSA-N

