
 CHEMBL131665

 93 99  0  0  0  0  0  0  0  0999 V2000
    1.5941   -0.2958    0.5380 C   0  0  0  0  0
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   10.4414   -0.2845    2.7254 H   0  0  0  0  0
   12.0973    0.3082    4.4617 H   0  0  0  0  0
   12.8041    2.6681    4.7637 H   0  0  0  0  0
   11.8475    4.4436    3.2990 H   0  0  0  0  0
    6.2650    2.0483    7.2852 H   0  0  0  0  0
    8.8159    3.5021    6.4385 H   0  0  0  0  0
    8.6296    2.2632    7.6810 H   0  0  0  0  0
    7.3757    3.7714    9.1261 H   0  0  0  0  0
    8.6796    4.8011    8.5043 H   0  0  0  0  0
    6.0646    5.5279    8.2032 H   0  0  0  0  0
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    4.9884    3.9685    6.8374 H   0  0  0  0  0
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    4.0282    1.9046  -10.6328 H   0  0  0  0  0
    3.8236    4.5577  -10.5851 H   0  0  0  0  0
    2.6142    3.6459   -9.6593 H   0  0  0  0  0
    5.1174    5.0214   -8.6421 H   0  0  0  0  0
    3.4802    5.1146   -7.9690 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL131665

>  <PubChem CID>
44352657

>  <Formula>
C41H42FN5O4

>  <Molecular Weight>
687.816000

>  <IUPAC Name>
cyclopentyl 8-cyano-7-(4-cyclopentyloxyphenyl)-1-[(2-fluorophenyl)methyl]-6-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-4-oxopyrrolo[1,2-a]pyrimidine-3-carboxylate

>  <XlogP>
7.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CN(CCC1=CC=CC=N1)CC2=C(C(=C3N2C(=O)C(=CN3CC4=CC=CC=C4F)C(=O)OC5CCCC5)C#N)C6=CC=C(C=C6)OC7CCCC7

>  <Isomeric SMILES>
CN(CCC1=CC=CC=N1)CC2=C(C(=C3N2C(=O)C(=CN3CC4=CC=CC=C4F)C(=O)OC5CCCC5)C#N)C6=CC=C(C=C6)OC7CCCC7

>  <InChI Std. ID>
InChI=1S/C41H42FN5O4/c1-45(23-21-30-11-8-9-22-44-30)27-37-38(28-17-19-33(20-18-28)50-31-12-3-4-13-31)34(24-43)39-46(25-29-10-2-7-16-36(29)42)26-35(40(48)47(37)39)41(49)51-32-14-5-6-15-32/h2,7-11,16-20,22,26,31-32H,3-6,12-15,21,23,25,27H2,1H3

>  <InChI Key>
BJIUDYSNIPRIDK-UHFFFAOYSA-N

