N-(4-(trifluoromethoxy)phenyl)-1H-indazole-3-carboxamide

ID: ALA4540638

Cas Number: 946209-24-1

PubChem CID: 40724178

Max Phase: Preclinical

Molecular Formula: C15H10F3N3O2

Molecular Weight: 321.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(OC(F)(F)F)cc1)c1n[nH]c2ccccc12

Standard InChI:  InChI=1S/C15H10F3N3O2/c16-15(17,18)23-10-7-5-9(6-8-10)19-14(22)13-11-3-1-2-4-12(11)20-21-13/h1-8H,(H,19,22)(H,20,21)

Standard InChI Key:  AMOPLFALXGESBS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    1.0994  -27.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8075  -27.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5143  -26.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191  -27.2251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2991  -27.4736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765  -26.8084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914  -26.1490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5393  -25.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3376  -25.1958    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9890  -24.7663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5856  -24.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3852  -24.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6332  -23.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0826  -22.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2807  -23.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0364  -23.8182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3295  -22.0835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1276  -21.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3746  -21.1288    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6788  -22.5112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9131  -21.6927    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
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  8  9  2  0
  9  5  1  0
  9 10  1  0
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 13 14  2  0
 14 15  1  0
 15 16  2  0
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 17 18  2  0
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 16 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4540638

   N-(4-(trifluoromethoxy)phenyl)-1H-indazole-3-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 321.26

Molecular Weight (Monoisotopic): 321.0725

AlogP: 3.71

#Rotatable Bonds: 3

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.83

CX Basic pKa: ┄

CX LogP: 4.21

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.77

Np Likeness Score: -1.78

References

1. Arepalli SK, Lee C, Jung JK, Kim Y, Lee K, Lee H..  (2019)  Synthesis of N-arylindazole-3-carboxamide and N-benzoylindazole derivatives and their evaluation against α-MSH-stimulated melanogenesis.,  29  (18): [PMID:31387790] [10.1016/j.bmcl.2019.07.055]

Source

Source(1):

• Scientific Literature