4-(3-(6-aminopyridin-3-yl)-2,6-difluorobenzamido)-N-(4-fluorophenyl)-1H-pyrazole-3-carboxamide

ID: ALA4783702

PubChem CID: 162666530

Max Phase: Preclinical

Molecular Formula: C22H15F3N6O2

Molecular Weight: 452.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2ccc(F)c(C(=O)Nc3c[nH]nc3C(=O)Nc3ccc(F)cc3)c2F)cn1

Standard InChI:  InChI=1S/C22H15F3N6O2/c23-12-2-4-13(5-3-12)29-22(33)20-16(10-28-31-20)30-21(32)18-15(24)7-6-14(19(18)25)11-1-8-17(26)27-9-11/h1-10H,(H2,26,27)(H,28,31)(H,29,33)(H,30,32)

Standard InChI Key:  MAYMJSVYAVGKEU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.6665  -22.5081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3746  -22.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7926  -22.9151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7939  -23.7323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4997  -22.5054    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2080  -22.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0118  -18.8374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2322  -19.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0683  -19.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9604  -22.9164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527  -22.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5452  -22.9129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441  -23.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2565  -24.1400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611  -23.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781  -18.0373    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3744  -23.7342    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8366  -24.1399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  5 18  1  0
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 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
 28 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4783702

   ---

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: 452.40

Molecular Weight (Monoisotopic): 452.1209

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 125.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.29

CX Basic pKa: 6.17

CX LogP: 3.47

CX LogD: 3.44

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.31

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