
 SCHEMBL435913

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M  END

>  <Chemical Name>
SCHEMBL435913

>  <PubChem CID>
66685775

>  <Formula>
C28H27F3N4O3

>  <Molecular Weight>
524.544000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C28H27F3N4O3/c1-4-5-15-35-26(37)23-17-34(25(36)20-8-12-22(38-3)13-9-20)16-14-24(23)33-27(35)32-18(2)19-6-10-21(11-7-19)28(29,30)31/h6-13,18H,14-17H2,1-3H3,(H,32,33)/t18-/m0/s1

>  <InChI Key>
GKXULTSPVNRIHV-SFHVURJKSA-N

