
 SCHEMBL450296

 63 65  0  0  0  0  0  0  0  0999 V2000
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    5.9137    7.1537   -1.5514 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL450296

>  <PubChem CID>
66689534

>  <Formula>
C27H25Cl2F3N4O2

>  <Molecular Weight>
565.418000

>  <IUPAC Name>
3-but-2-ynyl-6-(4-chlorobenzoyl)-2-[[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-one;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC#CCN1C(=O)C2=C(CCN(C2)C(=O)C3=CC=C(C=C3)Cl)N=C1NC(C)C4=CC=C(C=C4)C(F)(F)F.Cl

>  <Isomeric SMILES>
CC#CCN1C(=O)C2=C(CCN(C2)C(=O)C3=CC=C(C=C3)Cl)N=C1N[C@@H](C)C4=CC=C(C=C4)C(F)(F)F.Cl

>  <InChI Std. ID>
InChI=1S/C27H24ClF3N4O2.ClH/c1-3-4-14-35-25(37)22-16-34(24(36)19-7-11-21(28)12-8-19)15-13-23(22)33-26(35)32-17(2)18-5-9-20(10-6-18)27(29,30)31;/h5-12,17H,13-16H2,1-2H3,(H,32,33);1H/t17-;/m0./s1

>  <InChI Key>
QIXDSDBJVBXOGC-LMOVPXPDSA-N

