3D structure for N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE (DB04591)

5287492
  -OEChem-10051720383D

55 59  0     1  0  0  0  0  0999 V2000
   -3.0774    1.3631   -0.5993 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2669    1.1418    1.5617 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5738   -2.7420    0.5587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5406    0.0722   -1.0351 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6566   -0.8184    0.4066 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4486   -3.1871    0.1384 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606   -0.8310    0.6805 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9992    1.1118   -1.2880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5042   -0.0842   -1.6513 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5548    0.9502   -3.4003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    0.6623    0.2481 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6238    2.1147    0.3545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1334    2.2097    0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5430    1.5166   -1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6181    0.5946    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9933    0.0936   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0953   -0.8229    0.2752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8755   -1.9604    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200   -1.8966    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2575   -3.0677    0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5507   -1.3890    0.7210 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -0.7430    0.9185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7845    0.7703    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7157   -4.3235    0.1974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6667   -4.2972    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8582    1.6034   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6437    1.2564    2.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    2.9828    0.1937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5739    2.6359    2.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6463    3.4991    1.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6227    1.7182   -2.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -0.1336   -2.9348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5820    0.0868    1.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3663    2.5291    1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1226    2.7404   -0.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6472    1.7377    0.9968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4446    3.2599    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1702    2.0932   -2.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6357    1.4964   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4728   -0.5328   -0.4459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2404   -0.3425   -2.1821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2419   -0.8998   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3294   -1.2699   -0.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319   -1.4408    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1814    0.0647    0.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2761   -1.1564    1.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6069   -1.0443    0.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3043   -5.2274    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -5.2215   -0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5828    0.5943    3.2388 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    3.6855   -0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4613    3.0379    3.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876    4.5730    1.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1128    2.6813   -2.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6217   -0.9864   -3.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  4 42  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 45  1  0  0  0  0
  6 18  2  0  0  0  0
  6 25  1  0  0  0  0
  7 19  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 31  1  0  0  0  0
  9 32  2  0  0  0  0
 10 31  2  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 46  1  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 25  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 32 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04591

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCCCN1)C(F)(F)CNC1=NC=CC2=C1N=C(CC1=CC=CC=C1N1C=NC=N1)O2

> <INCHI_IDENTIFIER>
InChI=1S/C22H23F2N7O/c23-22(24,18-7-3-4-9-26-18)12-28-21-20-17(8-10-27-21)32-19(30-20)11-15-5-1-2-6-16(15)31-14-25-13-29-31/h1-2,5-6,8,10,13-14,18,26H,3-4,7,9,11-12H2,(H,27,28)/t18-/m1/s1

> <INCHI_KEY>
VYJOAYZRCNHDNG-GOSISDBHSA-N

> <FORMULA>
C22H23F2N7O

> <MOLECULAR_WEIGHT>
439.4611

> <EXACT_MASS>
439.193214803

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5344660171888114

> <JCHEM_AVERAGE_POLARIZABILITY>
44.437720304120866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2,2-difluoro-2-[(2R)-piperidin-2-yl]ethyl}-2-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-[1,3]oxazolo[4,5-c]pyridin-4-amine

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.7725045529999996

> <ALOGPS_LOGS>
-3.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.354412566189444

> <JCHEM_PKA_STRONGEST_BASIC>
7.058462088150426

> <JCHEM_POLAR_SURFACE_AREA>
93.69

> <JCHEM_REFRACTIVITY>
116.9765

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <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 N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE (DB04591)

Structure for N-{2,2-DIFLUORO-2-[(2R)-PIPERIDIN-2-YL]ETHYL}-2-[2-(1H-1,2,4-TRIAZOL-1-YL)BENZYL][1,3]OXAZOLO[4,5-C]PYRIDIN-4-AMINE (DB04591)