
 CHEMBL3728979

 66 70  0  0  0  0  0  0  0  0999 V2000
    1.0625    0.2140    0.0353 C   0  0  0  0  0
    1.8661    0.6508   -1.1613 C   0  0  0  0  0
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    7.0962    3.4113    0.0011 C   0  0  0  0  0
    5.9153    2.7958    0.0613 N   0  0  0  0  0
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    0.9160    3.5704    0.9446 O   0  0  0  0  0
    0.4598    5.7764    0.8249 N   0  0  0  0  0
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   -0.5522    5.9753    3.0513 C   0  0  0  0  0
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    1.2591    7.5957    2.1584 C   0  0  0  0  0
    0.7538    7.1954    0.7756 C   0  0  0  0  0
   -0.6892    8.5761    3.3569 C   0  0  0  0  0
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   -0.8923   10.8507    4.2169 C   0  0  0  0  0
   -0.2181    9.6322    4.1598 C   0  0  0  0  0
    1.7227   -0.0274    0.8743 H   0  0  0  0  0
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    0.3601    0.9984    0.3314 H   0  0  0  0  0
    4.3268    2.7741   -2.2391 H   0  0  0  0  0
    3.9097    1.5962   -4.3369 H   0  0  0  0  0
    0.9153   -0.8038   -2.4701 H   0  0  0  0  0
    2.1151    2.3868    0.6364 H   0  0  0  0  0
    3.1346    7.0329    0.3830 H   0  0  0  0  0
    8.0002    2.8142   -0.0355 H   0  0  0  0  0
    7.7816    7.9495    0.8070 H   0  0  0  0  0
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   -1.5040    5.9576    3.5947 H   0  0  0  0  0
    0.0802    5.2073    3.5196 H   0  0  0  0  0
    0.6980    7.2451    4.2022 H   0  0  0  0  0
    1.5894    8.6405    2.1492 H   0  0  0  0  0
    2.1364    6.9946    2.4274 H   0  0  0  0  0
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   -3.4464   10.1389    2.0994 H   0  0  0  0  0
   -2.5710   11.9874    3.4993 H   0  0  0  0  0
   -0.5033   11.6584    4.8306 H   0  0  0  0  0
    0.7018    9.5187    4.7320 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
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  2  3  2  0  0  0
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  5 47  1  0  0  0
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  6  8  1  0  0  0
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  9 10  1  0  0  0
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 42 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3728979

>  <PubChem CID>
90313027

>  <Formula>
C27H24F4N6O4S

>  <Molecular Weight>
604.581000

>  <IUPAC Name>
2,2,2-trifluoro-N-[7-(4-fluoro-2-methylanilino)-6-(4-phenylpiperidine-1-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylacetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C(F)(F)F)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)F)NC2=C(C=NC3=C(C=NN32)S(=O)(=O)NC(=O)C(F)(F)F)C(=O)N4CCC(CC4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H24F4N6O4S/c1-16-13-19(28)7-8-21(16)34-23-20(25(38)36-11-9-18(10-12-36)17-5-3-2-4-6-17)14-32-24-22(15-33-37(23)24)42(40,41)35-26(39)27(29,30)31/h2-8,13-15,18,34H,9-12H2,1H3,(H,35,39)

>  <InChI Key>
CDULKNFAPGZDJT-UHFFFAOYSA-N

