3D structure for 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide (DB08141)

24864082
  -OEChem-10051721153D

42 44  0     1  0  0  0  0  0999 V2000
   -2.0403   -1.4730    1.2754 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1634    1.0307   -1.2817 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0816   -1.1086    0.1807 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    2.0975    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1852   -0.2259    0.4917 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580   -0.0846    0.3149 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7810    2.4241    0.2648 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2815    0.6861    0.0946 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9771    3.5006    0.2323 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454   -1.2983    0.3208 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2721   -1.7504   -1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -0.8579   -1.7423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2270   -1.1223    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5567   -0.7158   -0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7725   -0.0953    0.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1128    1.2357    0.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210    1.5573    0.1560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2445    2.9648    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635    0.9791    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5788   -0.1918   -0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139   -1.3780    0.6343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8024   -0.1044   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0727   -2.4768    0.6072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6612   -1.2033   -0.6933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2964   -2.3895   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3383   -2.0796    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6492   -2.7807   -1.0756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3727   -1.7581   -1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    0.1329   -1.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6403   -1.2793   -2.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9804   -0.7103    2.1302 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -2.0988    1.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.6764   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2600   -0.0090   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224   -0.1520    1.0691 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6655    0.7936    0.3109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7789    2.5836    0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0907    3.6354    0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0103   -0.2941    0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7883   -3.4001    1.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6138   -1.1351   -1.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9650   -3.2451   -0.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  2  0  0  0  0
  4 19  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 35  1  0  0  0  0
  6 10  1  0  0  0  0
  6 15  1  0  0  0  0
  6 36  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 37  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 18  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08141

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]1(CCCNC1)NC(=O)C1=NNC=C1NC(=O)C1=C(F)C=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C16H17F2N5O2/c17-10-4-1-5-11(18)13(10)15(24)22-12-8-20-23-14(12)16(25)21-9-3-2-6-19-7-9/h1,4-5,8-9,19H,2-3,6-7H2,(H,20,23)(H,21,25)(H,22,24)/t9-/m0/s1

> <INCHI_KEY>
KOMNQBZWMCFDTQ-VIFPVBQESA-N

> <FORMULA>
C16H17F2N5O2

> <MOLECULAR_WEIGHT>
349.3353

> <EXACT_MASS>
349.135031223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9967206460843602

> <JCHEM_AVERAGE_POLARIZABILITY>
33.352025126811924

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(2,6-difluorobenzamido)-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
1.40

> <JCHEM_LOGP>
1.674432438101776

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.360923656829339

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.746105830107394

> <JCHEM_PKA_STRONGEST_BASIC>
9.50822798739505

> <JCHEM_POLAR_SURFACE_AREA>
98.91

> <JCHEM_REFRACTIVITY>
89.25040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.61e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
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Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide (DB08141)

Structure for 4-{[(2,6-difluorophenyl)carbonyl]amino}-N-[(3S)-piperidin-3-yl]-1H-pyrazole-3-carboxamide (DB08141)