
 CHEMBL3716757

 62 64  0  0  0  0  0  0  0  0999 V2000
    1.9731    0.8882   -2.1163 C   0  0  0  0  0
    3.3023    1.3575   -1.5195 C   0  0  0  0  0
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   10.0744    1.6988   -0.8064 C   0  0  0  0  0
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    6.4090   -5.1282   -4.4737 C   0  0  0  0  0
    7.5246   -4.4191   -4.9403 C   0  0  0  0  0
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    7.3981   -7.1602   -5.3511 C   0  0  0  0  0
    6.3504   -6.5105   -4.6964 C   0  0  0  0  0
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    7.6024   -3.0941   -4.7527 F   0  0  0  0  0
    4.1033   -4.6061   -4.4338 F   0  0  0  0  0
   -1.0557    1.3188    0.7137 C   0  0  0  0  0
   -0.8864    0.1083    0.8041 O   0  0  0  0  0
   -1.7024    2.0708   -0.4559 C   0  0  0  0  0
   -1.0828    1.8048   -1.6406 F   0  0  0  0  0
   -3.0114    1.7315   -0.6248 F   0  0  0  0  0
   -1.6750    3.4259   -0.3113 F   0  0  0  0  0
   -0.6420    2.1082    1.7375 O   0  0  0  0  0
    1.3480    0.3978   -1.3614 H   0  0  0  0  0
    2.1417    0.1649   -2.9223 H   0  0  0  0  0
    1.4125    1.7318   -2.5315 H   0  0  0  0  0
    3.8576    1.8544   -2.3261 H   0  0  0  0  0
    2.4818    1.8736    0.4311 H   0  0  0  0  0
    2.4719    3.2033   -0.7413 H   0  0  0  0  0
    3.9805    2.7210    0.0412 H   0  0  0  0  0
    3.6725   -0.1939   -0.1646 H   0  0  0  0  0
   10.1130   -0.4468   -0.7453 H   0  0  0  0  0
   11.1524    1.8229   -0.7542 H   0  0  0  0  0
    7.4565    3.6225   -1.0018 H   0  0  0  0  0
    7.5207   -3.2914   -0.4699 H   0  0  0  0  0
    7.2442   -2.9998   -2.1969 H   0  0  0  0  0
    7.1020   -5.3608   -1.7628 H   0  0  0  0  0
    6.0240   -5.1229   -0.4039 H   0  0  0  0  0
    4.7248   -5.8946   -2.3125 H   0  0  0  0  0
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    5.4693   -3.3248   -3.8274 H   0  0  0  0  0
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    7.3631   -8.2311   -5.5251 H   0  0  0  0  0
    5.4859   -7.0836   -4.3690 H   0  0  0  0  0
   -0.2741    1.4856    2.4005 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
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  2 41  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  5 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
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 37 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3716757

>  <PubChem CID>
127024696

>  <Formula>
C24H25F6N5O2

>  <Molecular Weight>
529.487000

>  <IUPAC Name>
2-[4-[(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]-N-propan-2-ylpyrido[3,4-b]pyrazin-3-amine;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CC(C)NC1=NC2=C(C=CN=C2)N=C1N3CCC(CC3)C(C4=C(C=C(C=C4)F)F)F.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CC(C)NC1=NC2=C(C=CN=C2)N=C1N3CCC(CC3)C(C4=C(C=C(C=C4)F)F)F.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C22H24F3N5.C2HF3O2/c1-13(2)27-21-22(29-18-5-8-26-12-19(18)28-21)30-9-6-14(7-10-30)20(25)16-4-3-15(23)11-17(16)24;3-2(4,5)1(6)7/h3-5,8,11-14,20H,6-7,9-10H2,1-2H3,(H,27,28);(H,6,7)

>  <InChI Key>
CPIKVJAYXCISOW-UHFFFAOYSA-N

