
 SCHEMBL448522

 64 66  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
SCHEMBL448522

>  <PubChem CID>
57378922

>  <Formula>
C28H24ClF4N5O2

>  <Molecular Weight>
573.977000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

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

>  <InChI Std. ID>
InChI=1S/C28H23F4N5O2.ClH/c1-3-4-12-37-26(39)22-16-36(25(38)21-10-5-18(15-33)14-23(21)29)13-11-24(22)35-27(37)34-17(2)19-6-8-20(9-7-19)28(30,31)32;/h5-10,14,17H,11-13,16H2,1-2H3,(H,34,35);1H/t17-;/m0./s1

>  <InChI Key>
PWWQROCSSHFYQD-LMOVPXPDSA-N

