
 SCHEMBL433646

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    2.3833   -0.0283    3.8992 H   0  0  0  0  0
    1.3671   -1.7963    5.2624 H   0  0  0  0  0
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    6.3486   -3.2328   -2.8909 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL433646

>  <PubChem CID>
87106075

>  <Formula>
C27H21F4N5O2

>  <Molecular Weight>
523.492000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=C(C=C(C=C4)C#N)F)C(=O)N2CC#C

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(F)(F)F)NC2=NC3=C(CN(CC3)C(=O)C4=C(C=C(C=C4)C#N)F)C(=O)N2CC#C

>  <InChI Std. ID>
InChI=1S/C27H21F4N5O2/c1-3-11-36-25(38)21-15-35(24(37)20-9-4-17(14-32)13-22(20)28)12-10-23(21)34-26(36)33-16(2)18-5-7-19(8-6-18)27(29,30)31/h1,4-9,13,16H,10-12,15H2,2H3,(H,33,34)/t16-/m0/s1

>  <InChI Key>
ADILCYSDZPCUMZ-INIZCTEOSA-N

