
 CHEMBL1770556

 70 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL1770556

>  <PubChem CID>
54582783

>  <Formula>
C28H30F2N8O2

>  <Molecular Weight>
548.599000

>  <IUPAC Name>
N-[(6S,9R)-3-cyclopropyl-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1C2=NN=C3N2CC(CCC3NC(=O)N4CCC(CC4)N5C6=C(NC5=O)N=CC=C6)C7=C(C(=CC=C7)F)F

>  <Isomeric SMILES>
C1C[C@H](C2=NN=C(N2C[C@@H]1C3=C(C(=CC=C3)F)F)C4CC4)NC(=O)N5CCC(CC5)N6C7=C(NC6=O)N=CC=C7

>  <InChI Std. ID>
InChI=1S/C28H30F2N8O2/c29-20-4-1-3-19(23(20)30)17-8-9-21(26-35-34-25(16-6-7-16)37(26)15-17)32-27(39)36-13-10-18(11-14-36)38-22-5-2-12-31-24(22)33-28(38)40/h1-5,12,16-18,21H,6-11,13-15H2,(H,32,39)(H,31,33,40)/t17-,21-/m1/s1

>  <InChI Key>
BDDIHNANOYWTHE-DYESRHJHSA-N

