
 CHEMBL3732344

 69 73  0  0  0  0  0  0  0  0999 V2000
    5.0921    6.9551    2.6422 C   0  0  0  0  0
    5.1251    5.9017    1.5475 C   0  0  0  0  0
    4.4336    4.6173    1.9623 C   0  0  0  0  0
    3.9370    4.4576    3.0707 O   0  0  0  0  0
    4.3512    3.5672    1.0420 N   0  0  0  0  0
    5.1489    3.3892   -0.3928 S   0  0  0  0  0
    4.9067    2.0370   -0.8498 O   0  0  0  0  0
    4.8741    4.5319   -1.2286 O   0  0  0  0  0
    6.8318    3.4319   -0.1629 C   0  0  0  0  0
    7.5498    3.1637    0.9755 C   0  0  0  0  0
    7.1498    2.8231    2.2306 N   0  0  0  0  0
    8.1016    2.5592    3.0677 C   0  0  0  0  0
    9.5712    2.5963    2.8122 C   0  0  0  0  0
    9.9465    2.8933    1.5355 C   0  0  0  0  0
    8.9078    3.2581    0.6166 N   0  0  0  0  0
    9.0120    3.7538   -0.6555 N   0  0  0  0  0
    7.7686    3.7718   -1.1361 C   0  0  0  0  0
   11.2918    2.9083    1.1313 N   0  0  0  0  0
   11.9367    2.6827   -0.1111 C   0  0  0  0  0
   13.2696    3.1172   -0.2861 C   0  0  0  0  0
   13.9158    3.0218   -1.5233 C   0  0  0  0  0
   13.2364    2.5130   -2.6276 C   0  0  0  0  0
   11.9203    2.0578   -2.4893 C   0  0  0  0  0
   11.3039    2.1150   -1.2237 C   0  0  0  0  0
   11.1306    1.5708   -3.6825 C   0  0  0  0  0
   10.5011    0.3859   -3.4486 F   0  0  0  0  0
   10.1559    2.4460   -4.0553 F   0  0  0  0  0
   11.8950    1.3726   -4.7924 F   0  0  0  0  0
   14.1591    3.7987    1.0356 Cl  0  0  0  0  0
   10.5640    2.1922    3.8622 C   0  0  0  0  0
   11.7329    1.9475    3.5601 O   0  0  0  0  0
   10.0689    1.9588    5.1405 N   0  0  0  0  0
   10.7087    0.9098    5.9227 C   0  0  0  0  0
   11.7570    1.4435    6.8936 C   0  0  0  0  0
   11.3075    2.6688    7.7133 C   0  0  0  0  0
   10.5449    3.6857    6.8442 C   0  0  0  0  0
    9.4931    3.0432    5.9411 C   0  0  0  0  0
   10.5963    2.3720    9.0307 C   0  0  0  0  0
    9.6326    1.3657    9.1919 C   0  0  0  0  0
    9.0352    1.1353   10.4366 C   0  0  0  0  0
    9.3901    1.9135   11.5280 C   0  0  0  0  0
   10.3280    2.9264   11.3992 C   0  0  0  0  0
   10.9240    3.1557   10.1563 C   0  0  0  0  0
    8.8200    1.6851   12.7182 F   0  0  0  0  0
    5.6421    7.8469    2.3256 H   0  0  0  0  0
    5.5488    6.5819    3.5645 H   0  0  0  0  0
    4.0628    7.2496    2.8701 H   0  0  0  0  0
    6.1699    5.6870    1.3118 H   0  0  0  0  0
    4.6345    6.2984    0.6543 H   0  0  0  0  0
    3.9777    2.6956    1.4087 H   0  0  0  0  0
    7.7901    2.2531    4.0776 H   0  0  0  0  0
    7.6041    4.0530   -2.1680 H   0  0  0  0  0
   11.9559    2.7614    1.9045 H   0  0  0  0  0
   14.9409    3.3675   -1.6360 H   0  0  0  0  0
   13.7342    2.4800   -3.5958 H   0  0  0  0  0
   10.2963    1.7148   -1.1363 H   0  0  0  0  0
   11.1711    0.1782    5.2491 H   0  0  0  0  0
    9.9116    0.3744    6.4425 H   0  0  0  0  0
   12.1031    0.6361    7.5494 H   0  0  0  0  0
   12.6273    1.7502    6.2975 H   0  0  0  0  0
   12.2472    3.1611    8.0069 H   0  0  0  0  0
   10.0780    4.4618    7.4626 H   0  0  0  0  0
   11.2758    4.1962    6.2025 H   0  0  0  0  0
    8.6722    2.6246    6.5330 H   0  0  0  0  0
    9.0811    3.8186    5.2874 H   0  0  0  0  0
    9.3214    0.7350    8.3699 H   0  0  0  0  0
    8.2965    0.3488   10.5594 H   0  0  0  0  0
   10.5933    3.5267   12.2628 H   0  0  0  0  0
   11.6614    3.9532   10.0759 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2  3  1  0  0  0
  2 48  1  0  0  0
  2 49  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 50  1  0  0  0
  6  9  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 51  1  0  0  0
 13 14  2  0  0  0
 13 30  1  0  0  0
 14 15  1  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 52  1  0  0  0
 18 19  1  0  0  0
 18 53  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 29  1  0  0  0
 21 22  2  0  0  0
 21 54  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 25  1  0  0  0
 24 56  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
 35 36  1  0  0  0
 35 38  1  0  0  0
 35 61  1  0  0  0
 36 37  1  0  0  0
 36 62  1  0  0  0
 36 63  1  0  0  0
 37 64  1  0  0  0
 37 65  1  0  0  0
 38 39  2  0  0  0
 38 43  1  0  0  0
 39 40  1  0  0  0
 39 66  1  0  0  0
 40 41  2  0  0  0
 40 67  1  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 68  1  0  0  0
 43 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3732344

>  <PubChem CID>
71178997

>  <Formula>
C28H25ClF4N6O4S

>  <Molecular Weight>
653.050000

>  <IUPAC Name>
N-[7-[2-chloro-5-(trifluoromethyl)anilino]-6-[4-(4-fluorophenyl)piperidine-1-carbonyl]pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylpropanamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)C(F)(F)F)Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
CCC(=O)NS(=O)(=O)C1=C2N=CC(=C(N2N=C1)NC3=C(C=CC(=C3)C(F)(F)F)Cl)C(=O)N4CCC(CC4)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C28H25ClF4N6O4S/c1-2-24(40)37-44(42,43)23-15-35-39-25(36-22-13-18(28(31,32)33)5-8-21(22)29)20(14-34-26(23)39)27(41)38-11-9-17(10-12-38)16-3-6-19(30)7-4-16/h3-8,13-15,17,36H,2,9-12H2,1H3,(H,37,40)

>  <InChI Key>
IZNAAPQWDYCIMT-UHFFFAOYSA-N

