
 SCHEMBL447581

 61 64  0  0  0  0  0  0  0  0999 V2000
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    2.5457   14.3465   -1.3820 N   0  0  0  0  0
    6.0389   10.0872   -3.3164 F   0  0  0  0  0
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    8.7401    4.2794    0.0135 O   0  0  0  0  0
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    3.0503    1.9326   -0.3030 H   0  0  0  0  0
    1.5984    1.0568    1.2237 H   0  0  0  0  0
    0.6555   -0.8200    2.4866 H   0  0  0  0  0
    3.7308   -3.4135    0.9298 H   0  0  0  0  0
    4.6733   -1.5384   -0.3463 H   0  0  0  0  0
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    9.0463    2.4314   -1.7973 H   0  0  0  0  0
    7.4883    1.8095   -2.4335 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL447581

>  <PubChem CID>
66688710

>  <Formula>
C26H23F4N5O3

>  <Molecular Weight>
529.496000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC(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)N2OC

>  <Isomeric SMILES>
CC[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)N2OC

>  <InChI Std. ID>
InChI=1S/C26H23F4N5O3/c1-3-21(16-5-7-17(8-6-16)26(28,29)30)32-25-33-22-10-11-34(14-19(22)24(37)35(25)38-2)23(36)18-9-4-15(13-31)12-20(18)27/h4-9,12,21H,3,10-11,14H2,1-2H3,(H,32,33)/t21-/m0/s1

>  <InChI Key>
IDTGMFSYCLPJPT-NRFANRHFSA-N

