2,4-difluoro-N3-(3-(4-fluorophenylcarbamoyl)-1H-pyrazol-4-yl)-N3'-((1-methylpiperidin-4-yl)methyl)biphenyl-3,3'-dicarboxamide

ID: ALA4795774

PubChem CID: 162673993

Max Phase: Preclinical

Molecular Formula: C31H29F3N6O3

Molecular Weight: 590.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(CNC(=O)c2cccc(-c3ccc(F)c(C(=O)Nc4c[nH]nc4C(=O)Nc4ccc(F)cc4)c3F)c2)CC1

Standard InChI:  InChI=1S/C31H29F3N6O3/c1-40-13-11-18(12-14-40)16-35-29(41)20-4-2-3-19(15-20)23-9-10-24(33)26(27(23)34)30(42)38-25-17-36-39-28(25)31(43)37-22-7-5-21(32)6-8-22/h2-10,15,17-18H,11-14,16H2,1H3,(H,35,41)(H,36,39)(H,37,43)(H,38,42)

Standard InChI Key:  HHNHVDQBIIAJOM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 43 47  0  0  0  0  0  0  0  0999 V2000
   32.0713   -3.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0701   -4.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7782   -5.1989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4878   -4.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4850   -3.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7764   -3.5615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1962   -5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1975   -6.0141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.9033   -4.7872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.6116   -5.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6964   -6.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4960   -6.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.9036   -5.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3557   -4.8593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5231   -4.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2995   -3.8044    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.9141   -3.5145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1912   -3.5555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   36.0814   -2.7146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8572   -2.4640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.0247   -1.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4154   -1.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6358   -1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4719   -2.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3640   -5.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6563   -4.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9488   -5.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9477   -6.0128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6601   -6.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.3647   -6.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5817   -0.3191    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.7780   -6.0160    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   29.2416   -4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5334   -5.1929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.2426   -3.9680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.9509   -3.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9519   -2.7431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6637   -2.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6667   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9613   -1.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   29.2513   -1.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2466   -2.3357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.9654   -0.2923    0.0000 C   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
 27 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 42  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  0
 40 43  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4795774

   ---

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: 590.61

Molecular Weight (Monoisotopic): 590.2253

AlogP: 5.07

#Rotatable Bonds: 8

Polar Surface Area: 119.22

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 9.51

CX Basic pKa: 8.89

CX LogP: 3.94

CX LogD: 2.76

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.23

Np Likeness Score: -1.50

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