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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:44:32 UTC

Update Date

2021-09-26 22:52:25 UTC

HMDB ID

HMDB0244594

Secondary Accession Numbers

None

Metabolite Identification

Common Name

N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide

Description

N-(adamantan-1-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide group. Based on a literature review very few articles have been published on N-(adamantan-1-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-(1-adamantyl)-1-(5-fluoropentyl)-1h-indazole-3-carboxamide is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309102123442D          

 28 32  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -0.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -1.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    2.3358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  9  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

HMDB0244594
     RDKit          3D
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide
 58 62  0  0  0  0  0  0  0  0999 V2000
   -0.6078    0.9296   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    0.0589   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.3694    0.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    0.1876   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.0964   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649    0.5527   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    2.0138   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    2.2349   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310    1.5384    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    0.0832    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.1349   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -0.5158    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.6469    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.4271    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.2988    0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -0.3324    0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.1506    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.3040   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   -0.0627   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    1.2704   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    2.1526    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847    3.3454   -0.4164 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.5110    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.6009    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -3.7340    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -3.8031    1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.7134    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.5943    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -1.0535    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.1927   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.2289   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610    0.4008   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    2.5428   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    2.4177   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    3.3198    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    1.5845    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    1.9906    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305   -0.4579    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   -1.2222   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    0.1821   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -1.5916    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -0.4067    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    2.2112   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    1.7551    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.2235    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -0.2596    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    0.1456   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.4061   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -0.7408   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3566   -0.5797   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384    1.8487   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    1.1994   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.6796    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    2.5075    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -2.5084    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -4.5760    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -4.6833    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.8234    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  8 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 12  4  1  0
 28 14  1  0
 13  4  1  0
 28 23  1  0
 11  6  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
M  END


  Mrv1652309102123442D          

 28 32  0  0  0  0            999 V2000
    0.1163   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517   -0.9111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -0.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3012   -1.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -1.2419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873   -2.0322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0368   -0.4945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8344   -1.4529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159   -0.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998   -0.0714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2134   -1.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -0.5573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5462   -1.0044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3353   -1.8020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7868   -2.4924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4147   -3.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5910   -3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1394   -2.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5116   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3155   -0.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4419    0.1090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2112    0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3376    1.2224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1068    1.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2333    2.3358    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  4 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  2  9  1  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  6  1  0  0  0  0
  8 10  1  0  0  0  0
  2  3  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 14 22  1  0  0  0  0
 16 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0244594

> <DATABASE_NAME>
hmdb

> <SMILES>
FCCCCCN1N=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C23H30FN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)

> <INCHI_KEY>
UCMFSGVIEPXYIV-UHFFFAOYSA-N

> <FORMULA>
C23H30FN3O

> <MOLECULAR_WEIGHT>
383.511

> <EXACT_MASS>
383.237290761

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.666861484296504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(adamantan-1-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide

> <ALOGPS_LOGP>
4.54

> <JCHEM_LOGP>
4.194437690333333

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.85005166436293

> <JCHEM_PKA_STRONGEST_BASIC>
-0.42106524691639347

> <JCHEM_POLAR_SURFACE_AREA>
46.92

> <JCHEM_REFRACTIVITY>
119.2202

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(adamantan-1-yl)-1-(5-fluoropentyl)indazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0244594
     RDKit          3D
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide
 58 62  0  0  0  0  0  0  0  0999 V2000
   -0.6078    0.9296   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    0.0589   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.3694    0.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    0.1876   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.0964   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649    0.5527   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    2.0138   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    2.2349   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310    1.5384    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    0.0832    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.1349   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -0.5158    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.6469    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.4271    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.2988    0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -0.3324    0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.1506    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.3040   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   -0.0627   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    1.2704   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    2.1526    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847    3.3454   -0.4164 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.5110    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.6009    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -3.7340    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -3.8031    1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.7134    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.5943    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -1.0535    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.1927   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.2289   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610    0.4008   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    2.5428   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    2.4177   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    3.3198    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    1.5845    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    1.9906    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305   -0.4579    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   -1.2222   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    0.1821   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -1.5916    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -0.4067    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    2.2112   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    1.7551    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.2235    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -0.2596    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    0.1456   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.4061   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -0.7408   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3566   -0.5797   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384    1.8487   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    1.1994   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.6796    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    2.5075    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -2.5084    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -4.5760    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -4.6833    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.8234    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  8 13  1  0
  2 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 16 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 12  4  1  0
 28 14  1  0
 13  4  1  0
 28 23  1  0
 11  6  1  0
  3 29  1  0
  5 30  1  0
  5 31  1  0
  6 32  1  0
  7 33  1  0
  7 34  1  0
  8 35  1  0
  9 36  1  0
  9 37  1  0
 10 38  1  0
 11 39  1  0
 11 40  1  0
 12 41  1  0
 12 42  1  0
 13 43  1  0
 13 44  1  0
 17 45  1  0
 17 46  1  0
 18 47  1  0
 18 48  1  0
 19 49  1  0
 19 50  1  0
 20 51  1  0
 20 52  1  0
 21 53  1  0
 21 54  1  0
 24 55  1  0
 25 56  1  0
 26 57  1  0
 27 58  1  0
M  END

HEADER    PROTEIN                                 10-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-21         0                                  
HETATM    1  C   UNK     0       0.217  -3.793   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.590  -3.096   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.590  -1.701   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.429  -0.225   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.056  -0.923   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.056  -2.318   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.429  -3.016   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.802  -2.318   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.963  -3.793   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.802  -0.923   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.291  -2.712   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       6.376  -1.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.973  -0.133   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       7.865  -2.013   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       9.059  -1.040   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0      10.353  -1.875   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       9.959  -3.364   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.802  -4.653   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.107  -6.027   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.570  -6.112   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.727  -4.824   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.422  -3.449   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.789  -1.318   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      12.025   0.203   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.461   0.760   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.697   2.282   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      15.133   2.838   0.000  0.00  0.00           C+0
HETATM   28  F   UNK     0      15.369   4.360   0.000  0.00  0.00           F+0
CONECT    1    2    6                                                       
CONECT    2    1    3    9                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8    2                                                       
CONECT   10    8    4                                                       
CONECT   11    8   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   23                                                  
CONECT   17   16   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   17   14                                                  
CONECT   23   16   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   64    0
END

COMPND    HMDB0244594
HETATM    1  O1  UNL     1      -0.608   0.930  -1.017  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.616   0.059  -0.084  1.00  0.00           C  
HETATM    3  N1  UNL     1      -1.834  -0.369   0.459  1.00  0.00           N  
HETATM    4  C2  UNL     1      -3.085   0.188  -0.076  1.00  0.00           C  
HETATM    5  C3  UNL     1      -3.269  -0.096  -1.531  1.00  0.00           C  
HETATM    6  C4  UNL     1      -4.565   0.553  -1.973  1.00  0.00           C  
HETATM    7  C5  UNL     1      -4.630   2.014  -1.652  1.00  0.00           C  
HETATM    8  C6  UNL     1      -4.454   2.235  -0.164  1.00  0.00           C  
HETATM    9  C7  UNL     1      -5.531   1.538   0.613  1.00  0.00           C  
HETATM   10  C8  UNL     1      -5.522   0.083   0.230  1.00  0.00           C  
HETATM   11  C9  UNL     1      -5.708  -0.135  -1.245  1.00  0.00           C  
HETATM   12  C10 UNL     1      -4.220  -0.516   0.669  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.115   1.647   0.238  1.00  0.00           C  
HETATM   14  C12 UNL     1       0.658  -0.427   0.355  1.00  0.00           C  
HETATM   15  N2  UNL     1       1.811   0.299   0.188  1.00  0.00           N  
HETATM   16  N3  UNL     1       2.854  -0.332   0.627  1.00  0.00           N  
HETATM   17  C13 UNL     1       4.259   0.151   0.608  1.00  0.00           C  
HETATM   18  C14 UNL     1       4.821  -0.304  -0.681  1.00  0.00           C  
HETATM   19  C15 UNL     1       6.208  -0.063  -1.044  1.00  0.00           C  
HETATM   20  C16 UNL     1       6.792   1.270  -1.198  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.827   2.153   0.007  1.00  0.00           C  
HETATM   22  F1  UNL     1       7.485   3.345  -0.416  1.00  0.00           F  
HETATM   23  C18 UNL     1       2.426  -1.511   1.105  1.00  0.00           C  
HETATM   24  C19 UNL     1       3.062  -2.601   1.681  1.00  0.00           C  
HETATM   25  C20 UNL     1       2.392  -3.734   2.086  1.00  0.00           C  
HETATM   26  C21 UNL     1       1.025  -3.803   1.918  1.00  0.00           C  
HETATM   27  C22 UNL     1       0.380  -2.713   1.341  1.00  0.00           C  
HETATM   28  C23 UNL     1       1.050  -1.594   0.944  1.00  0.00           C  
HETATM   29  H1  UNL     1      -1.902  -1.054   1.254  1.00  0.00           H  
HETATM   30  H2  UNL     1      -3.414  -1.193  -1.687  1.00  0.00           H  
HETATM   31  H3  UNL     1      -2.439   0.229  -2.151  1.00  0.00           H  
HETATM   32  H4  UNL     1      -4.661   0.401  -3.061  1.00  0.00           H  
HETATM   33  H5  UNL     1      -3.814   2.543  -2.189  1.00  0.00           H  
HETATM   34  H6  UNL     1      -5.575   2.418  -2.012  1.00  0.00           H  
HETATM   35  H7  UNL     1      -4.418   3.320   0.008  1.00  0.00           H  
HETATM   36  H8  UNL     1      -5.233   1.584   1.695  1.00  0.00           H  
HETATM   37  H9  UNL     1      -6.525   1.991   0.487  1.00  0.00           H  
HETATM   38  H10 UNL     1      -6.330  -0.458   0.800  1.00  0.00           H  
HETATM   39  H11 UNL     1      -5.607  -1.222  -1.432  1.00  0.00           H  
HETATM   40  H12 UNL     1      -6.692   0.182  -1.608  1.00  0.00           H  
HETATM   41  H13 UNL     1      -4.165  -1.592   0.415  1.00  0.00           H  
HETATM   42  H14 UNL     1      -4.071  -0.407   1.756  1.00  0.00           H  
HETATM   43  H15 UNL     1      -2.336   2.211  -0.267  1.00  0.00           H  
HETATM   44  H16 UNL     1      -3.021   1.755   1.346  1.00  0.00           H  
HETATM   45  H17 UNL     1       4.158   1.224   0.748  1.00  0.00           H  
HETATM   46  H18 UNL     1       4.772  -0.260   1.497  1.00  0.00           H  
HETATM   47  H19 UNL     1       4.129   0.146  -1.484  1.00  0.00           H  
HETATM   48  H20 UNL     1       4.619  -1.406  -0.818  1.00  0.00           H  
HETATM   49  H21 UNL     1       6.850  -0.741  -0.393  1.00  0.00           H  
HETATM   50  H22 UNL     1       6.357  -0.580  -2.067  1.00  0.00           H  
HETATM   51  H23 UNL     1       6.338   1.849  -2.060  1.00  0.00           H  
HETATM   52  H24 UNL     1       7.884   1.199  -1.537  1.00  0.00           H  
HETATM   53  H25 UNL     1       7.476   1.680   0.781  1.00  0.00           H  
HETATM   54  H26 UNL     1       5.875   2.507   0.387  1.00  0.00           H  
HETATM   55  H27 UNL     1       4.143  -2.508   1.796  1.00  0.00           H  
HETATM   56  H28 UNL     1       2.911  -4.576   2.536  1.00  0.00           H  
HETATM   57  H29 UNL     1       0.469  -4.683   2.227  1.00  0.00           H  
HETATM   58  H30 UNL     1      -0.672  -2.823   1.211  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   14
CONECT    3    4   29
CONECT    4    5   12   13
CONECT    5    6   30   31
CONECT    6    7   11   32
CONECT    7    8   33   34
CONECT    8    9   13   35
CONECT    9   10   36   37
CONECT   10   11   12   38
CONECT   11   39   40
CONECT   12   41   42
CONECT   13   43   44
CONECT   14   15   15   28
CONECT   15   16
CONECT   16   17   23
CONECT   17   18   45   46
CONECT   18   19   47   48
CONECT   19   20   49   50
CONECT   20   21   51   52
CONECT   21   22   53   54
CONECT   23   24   24   28
CONECT   24   25   55
CONECT   25   26   26   56
CONECT   26   27   57
CONECT   27   28   28   58
END

HMDB0244594
     RDKit          3D
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide
 58 62  0  0  0  0  0  0  0  0999 V2000
   -0.6078    0.9296   -1.0166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6162    0.0589   -0.0843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8336   -0.3694    0.4592 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0846    0.1876   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.0964   -1.5310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5649    0.5527   -1.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6297    2.0138   -1.6525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    2.2349   -0.1639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5310    1.5384    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5216    0.0832    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7080   -0.1349   -1.2447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -0.5158    0.6689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1152    1.6469    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6578   -0.4271    0.3550 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8109    0.2988    0.1878 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536   -0.3324    0.6269 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2592    0.1506    0.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8210   -0.3040   -0.6807 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2077   -0.0627   -1.0443 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7920    1.2704   -1.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8271    2.1526    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4847    3.3454   -0.4164 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4264   -1.5110    1.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0625   -2.6009    1.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3917   -3.7340    2.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246   -3.8031    1.9182 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3795   -2.7134    1.3414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0503   -1.5943    0.9440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -1.0535    1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4136   -1.1927   -1.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4393    0.2289   -2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6610    0.4008   -3.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8136    2.5428   -2.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5746    2.4177   -2.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4176    3.3198    0.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2332    1.5845    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5251    1.9906    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3305   -0.4579    0.7997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068   -1.2222   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6923    0.1821   -1.6081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1648   -1.5916    0.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0714   -0.4067    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    2.2112   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0207    1.7551    1.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1576    1.2235    0.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7719   -0.2596    1.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1293    0.1456   -1.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.4061   -0.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8501   -0.7408   -0.3931 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3566   -0.5797   -2.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3384    1.8487   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8838    1.1994   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4758    1.6796    0.7812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8751    2.5075    0.3871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1426   -2.5084    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108   -4.5760    2.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4689   -4.6833    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6718   -2.8234    1.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
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  3 29  1  0
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 27 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5F-AKB-48	MeSH
5F-APINACA	MeSH

Chemical Formula

C₂₃H₃₀FN₃O

Average Molecular Weight

383.511

Monoisotopic Molecular Weight

383.237290761

IUPAC Name

N-(adamantan-1-yl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide

Traditional Name

N-(adamantan-1-yl)-1-(5-fluoropentyl)indazole-3-carboxamide

CAS Registry Number

Not Available

SMILES

FCCCCCN1N=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C2=CC=CC=C12

InChI Identifier

InChI=1S/C23H30FN3O/c24-8-4-1-5-9-27-20-7-3-2-6-19(20)21(26-27)22(28)25-23-13-16-10-17(14-23)12-18(11-16)15-23/h2-3,6-7,16-18H,1,4-5,8-15H2,(H,25,28)

InChI Key

UCMFSGVIEPXYIV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indazole-3-carboxamides. These are aromatic compounds containing an indazole ring system that is substituted at the 3-position with a carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Indazole-3-carboxamides

Alternative Parents

Substituents

Indazole-3-carboxamide
2-heteroaryl carboxamide
Pyrazole-5-carboxamide
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Organic oxide
Alkyl halide
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.54	ALOGPS
logP	4.19	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	14.85	ChemAxon
pKa (Strongest Basic)	-0.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.92 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	119.22 m³·mol⁻¹	ChemAxon
Polarizability	42.67 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M-2H]-	229.117	30932474
DeepCCS	[M+Na]+	205.111	30932474
AllCCS	[M+H]+	190.6	32859911
AllCCS	[M+H-H2O]+	188.5	32859911
AllCCS	[M+NH4]+	192.5	32859911
AllCCS	[M+Na]+	193.0	32859911
AllCCS	[M-H]-	187.6	32859911
AllCCS	[M+Na-2H]-	187.8	32859911
AllCCS	[M+HCOO]-	188.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide	FCCCCCN1N=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C2=CC=CC=C12	3844.1	Standard polar	33892256
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide	FCCCCCN1N=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C2=CC=CC=C12	3061.9	Standard non polar	33892256
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide	FCCCCCN1N=C(C(=O)NC23CC4CC(CC(C4)C2)C3)C2=CC=CC=C12	3209.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C12CC3CC(CC(C3)C1)C2	3257.5	Semi standard non polar	33892256
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C12CC3CC(CC(C3)C1)C2	3041.6	Standard non polar	33892256
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C12CC3CC(CC(C3)C1)C2	3741.7	Standard polar	33892256
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C12CC3CC(CC(C3)C1)C2	3472.9	Semi standard non polar	33892256
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C12CC3CC(CC(C3)C1)C2	3219.1	Standard non polar	33892256
N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=NN(CCCCCF)C2=CC=CC=C12)C12CC3CC(CC(C3)C1)C2	3794.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-002r-2932000000-e01d4da03da1babcb59a	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide 10V, Positive-QTOF	splash10-001i-0109000000-ecf86ec583df846b49c1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide 20V, Positive-QTOF	splash10-000i-0901000000-0239ce28fb7aa86275e4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide 40V, Positive-QTOF	splash10-000i-0900000000-39daff20ac025a28becf	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide 10V, Negative-QTOF	splash10-001i-0009000000-f35bae3bc02ad2000f4c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide 20V, Negative-QTOF	splash10-001i-1009000000-c5c2e301c5fb333a0189	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide 40V, Negative-QTOF	splash10-014i-4901000000-5b09e9b1c2b583a540cd	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29339965

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide (HMDB0244594)

MOL for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

3D MOL for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

3D SDF for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

3D-SDF for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

PDB for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

3D PDB for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

SMILES for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

INCHI for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

Structure for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

3D Structure for HMDB0244594 (N-(1-Adamantyl)-1-(5-fluoropentyl)-1H-indazole-3-carboxamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra