
 SCHEMBL437435

 66 70  0  0  0  0  0  0  0  0999 V2000
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    8.3197    5.0481   -0.6404 H   0  0  0  0  0
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   10.9861    0.9313   -1.0566 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL437435

>  <PubChem CID>
66686118

>  <Formula>
C30H26F3N5O2

>  <Molecular Weight>
545.566000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC#CCN1C(=O)C2=C(CCN(C2)C(=O)C3=CC4=CC=CC=C4N=C3)N=C1NC(C)C5=CC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CC#CCN1C(=O)C2=C(CCN(C2)C(=O)C3=CC4=CC=CC=C4N=C3)N=C1N[C@@H](C)C5=CC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C30H26F3N5O2/c1-3-4-14-38-28(40)24-18-37(27(39)22-16-21-7-5-6-8-25(21)34-17-22)15-13-26(24)36-29(38)35-19(2)20-9-11-23(12-10-20)30(31,32)33/h5-12,16-17,19H,13-15,18H2,1-2H3,(H,35,36)/t19-/m0/s1

>  <InChI Key>
IRVFFPOJPJHIKW-IBGZPJMESA-N

