
 CHEMBL1778247

 56 60  0  0  0  0  0  0  0  0999 V2000
    3.8566   -1.9818   -2.3479 C   0  0  0  0  0
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   12.6171   -3.6977    1.4025 N   0  0  0  0  0
    8.3050   -3.5794   -2.5362 F   0  0  0  0  0
    3.0752   -1.2290   -2.4964 H   0  0  0  0  0
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  1 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1778247

>  <PubChem CID>
54585581

>  <Formula>
C22H24FN5O3S

>  <Molecular Weight>
457.524000

>  <IUPAC Name>
4-[[6-[[(1S,5S)-8-cyclopropylsulfonyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]-5-methylpyrimidin-4-yl]amino]-3-fluorobenzonitrile

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=C(N=CN=C1OC2CC3CCC(C2)N3S(=O)(=O)C4CC4)NC5=C(C=C(C=C5)C#N)F

>  <Isomeric SMILES>
CC1=C(N=CN=C1OC2C[C@@H]3CC[C@@H](C2)N3S(=O)(=O)C4CC4)NC5=C(C=C(C=C5)C#N)F

>  <InChI Std. ID>
InChI=1S/C22H24FN5O3S/c1-13-21(27-20-7-2-14(11-24)8-19(20)23)25-12-26-22(13)31-17-9-15-3-4-16(10-17)28(15)32(29,30)18-5-6-18/h2,7-8,12,15-18H,3-6,9-10H2,1H3,(H,25,26,27)/t15-,16-/m0/s1

>  <InChI Key>
BINDQPLQDDZPGU-HOTGVXAUSA-N

