3D structure for (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE (DB07666)

16750059
  -OEChem-10051721073D

50 53  0     1  0  0  0  0  0999 V2000
   -5.1518   -2.6325   -1.0553 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1355   -1.0453   -2.5208 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2135   -1.5577    2.8168 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3811   -3.2491    1.0134 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5187   -3.0896   -0.8485 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7161   -2.2357   -2.3873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8990    2.0158   -0.2843 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    2.7410   -1.1789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    3.6264   -0.2281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0702    2.9360    0.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8551    0.7771   -0.7650 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2451    2.2141   -0.3814 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4334    0.6574   -0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9407    2.9874   -0.6145 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996   -0.3021   -0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4307    2.3368   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3954   -1.1647   -1.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0757   -0.4350    1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3012    1.3052    0.1765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9479   -1.4304    1.5101 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2678   -2.1601   -0.7707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    1.6676    0.3427 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5440   -2.2930    0.5902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240    3.8516   -0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6338    0.6836    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8719   -0.3679   -0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    0.7854    1.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8509   -1.3177    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5915   -1.2156    1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3532   -0.1641    2.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0557   -3.9249   -0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7638    0.7269   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5120    2.2821    0.6806 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8695   -0.0664   -0.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4266    0.3336    0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8996    3.8763    0.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8300    3.2985   -1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    2.2087   -0.9920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    3.7024   -0.9030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6238    0.2236    1.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0038    0.2704    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7316   -2.8317   -1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4560    4.8787   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.4466   -1.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007    1.5958    2.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3540   -1.9474    1.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -0.0862    3.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -4.7864   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0257   -3.5699   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3045   -4.1949    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 28  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 23  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 12  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
  9 16  2  0  0  0  0
  9 24  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  2  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 23  2  0  0  0  0
 21 23  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 44  1  0  0  0  0
 27 30  2  0  0  0  0
 27 45  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07666

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/OAWGQHXWGXOUKV-BEFAXECRSA-N/SDF?record_type=3d

> <SMILES>
[H][C@]1(N)CN(C[C@]1([H])C1=CC(F)=C(F)C=C1F)C1=CC(=NC=N1)C1=CC(=CC=C1)S(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19F3N4O2S/c1-31(29,30)13-4-2-3-12(5-13)20-8-21(27-11-26-20)28-9-15(19(25)10-28)14-6-17(23)18(24)7-16(14)22/h2-8,11,15,19H,9-10,25H2,1H3/t15-,19+/m1/s1

> <INCHI_KEY>
OAWGQHXWGXOUKV-BEFAXECRSA-N

> <FORMULA>
C21H19F3N4O2S

> <MOLECULAR_WEIGHT>
448.461

> <EXACT_MASS>
448.118081177

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0353532200269113

> <JCHEM_AVERAGE_POLARIZABILITY>
43.035249379923314

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,4S)-1-[6-(3-methanesulfonylphenyl)pyrimidin-4-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-amine

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.8180724726666657

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.18814545284568

> <JCHEM_PKA_STRONGEST_BASIC>
9.444477839700507

> <JCHEM_POLAR_SURFACE_AREA>
89.18

> <JCHEM_REFRACTIVITY>
111.9092

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE (DB07666)

Structure for (3R,4S)-1-{6-[3-(METHYLSULFONYL)PHENYL]PYRIMIDIN-4-YL}-4-(2,4,5-TRIFLUOROPHENYL)PYRROLIDIN-3-AMINE (DB07666)