
 SCHEMBL452837

 62 65  0  0  0  0  0  0  0  0999 V2000
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    1.4475   -1.8788    2.2660 H   0  0  0  0  0
    2.7805    1.2705   -0.8845 H   0  0  0  0  0
    8.5420    3.3819    1.2617 H   0  0  0  0  0
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    6.3162   -5.3010   -0.8069 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL452837

>  <PubChem CID>
87109768

>  <Formula>
C28H24F3N5O2

>  <Molecular Weight>
519.528000

>  <IUPAC Name>
4-[3-but-3-ynyl-4-oxo-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]benzonitrile

>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)C#N)C(=O)N2CCC#C

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=CC=C(C=C4)C#N)C(=O)N2CCC#C

>  <InChI Std. ID>
InChI=1S/C28H24F3N5O2/c1-3-4-14-36-26(38)23-17-35(25(37)21-7-5-19(16-32)6-8-21)15-13-24(23)34-27(36)33-18(2)20-9-11-22(12-10-20)28(29,30)31/h1,5-12,18H,4,13-15,17H2,2H3,(H,33,34)/t18-/m0/s1

>  <InChI Key>
MTSVINQPKDOIEB-SFHVURJKSA-N

