N-cyclohexyl-4-(3-methoxyphenyl)-1-(4-(trifluoromethyl)phenyl)-1H-pyrazole-3-carboxamide

ID: ALA4567531

PubChem CID: 155558663

Max Phase: Preclinical

Molecular Formula: C24H24F3N3O2

Molecular Weight: 443.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2cn(-c3ccc(C(F)(F)F)cc3)nc2C(=O)NC2CCCCC2)c1

Standard InChI:  InChI=1S/C24H24F3N3O2/c1-32-20-9-5-6-16(14-20)21-15-30(19-12-10-17(11-13-19)24(25,26)27)29-22(21)23(31)28-18-7-3-2-4-8-18/h5-6,9-15,18H,2-4,7-8H2,1H3,(H,28,31)

Standard InChI Key:  GFQFXZAZCAIOAW-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.7056   -4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5227   -4.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.7771   -3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1142   -3.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4554   -3.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1129   -2.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8217   -1.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8208   -1.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.1119   -0.6941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4025   -1.1081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.4069   -1.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6781   -3.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5078   -2.5756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0711   -3.9220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7367   -2.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5280   -0.6931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.2362   -1.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0009   -5.0633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.6660   -5.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.1448   -6.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9585   -6.3871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2911   -5.6360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8102   -4.9779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.4419   -7.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8790   -7.6515    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   27.2236   -7.8756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2946   -7.0972    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   22.5732   -1.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8060   -1.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2008   -1.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3681   -2.6114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1406   -2.8657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4  6  1  0
  5 12  1  0
 12 13  1  0
 12 14  2  0
 13 15  1  0
  8 16  1  0
 16 17  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 18  1  0
  2 18  1  0
 24 25  1  0
 24 26  1  0
 24 27  1  0
 21 24  1  0
 15 28  1  0
 15 32  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4567531

   ---

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: 443.47

Molecular Weight (Monoisotopic): 443.1821

AlogP: 5.63

#Rotatable Bonds: 5

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.56

Np Likeness Score: -1.43

References

1. Zhao C, Huang D, Li R, Xu Y, Su S, Gu Q, Xu J..  (2019)  Identifying Novel Anti-Osteoporosis Leads with a Chemotype-Assembly Approach.,  62  (12): [PMID:31125222] [10.1021/acs.jmedchem.9b00517]

Source

Source(1):

• Scientific Literature