4-(2,4-difluorobiphenyl-3-ylcarboxamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

ID: ALA4787022

PubChem CID: 162666963

Max Phase: Preclinical

Molecular Formula: C23H15F3N4O2

Molecular Weight: 436.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(F)cc1)c1n[nH]cc1NC(=O)c1c(F)ccc(-c2ccccc2)c1F

Standard InChI:  InChI=1S/C23H15F3N4O2/c24-14-6-8-15(9-7-14)28-23(32)21-18(12-27-30-21)29-22(31)19-17(25)11-10-16(20(19)26)13-4-2-1-3-5-13/h1-12H,(H,27,30)(H,28,32)(H,29,31)

Standard InChI Key:  SQNKSEHTPHLRIQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    2.9661  -12.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9649  -13.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6730  -13.9981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3826  -13.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798  -12.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6712  -12.3607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910  -13.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0923  -14.8133    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7980  -13.5865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5064  -13.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5912  -14.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3908  -14.9732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7983  -14.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2505  -13.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179  -12.8586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1943  -12.6037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8088  -12.3138    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0860  -12.3547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.9762  -11.5139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7520  -11.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9195  -10.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3101   -9.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305  -10.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667  -10.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588  -13.9975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511  -13.5866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8436  -13.9939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8425  -14.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5548  -15.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2595  -14.8113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4764   -9.1184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6728  -14.8153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  4  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 10  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
  5 18  1  0
 17 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
  2 25  1  0
 22 31  1  0
  3 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4787022

   ---

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: 436.39

Molecular Weight (Monoisotopic): 436.1147

AlogP: 5.00

#Rotatable Bonds: 5

Polar Surface Area: 86.88

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.28

CX Basic pKa: ┄

CX LogP: 4.92

CX LogD: 4.92

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -1.54

References

1. Lin T,Li J,Liu L,Li Y,Jiang H,Chen K,Xu P,Luo C,Zhou B.  (2021)  Design, synthesis, and biological evaluation of 4-benzoylamino-1H-pyrazole-3-carboxamide derivatives as potent CDK2 inhibitors.,  215  [PMID:33611192] [10.1016/j.ejmech.2021.113281]

Source

Source(1):

• Scientific Literature