4-(pyridin-4-yl)-3-(trifluoromethyl)-1H-pyrrole-2-carboxamide

ID: ALA4104489

Cas Number: 1629633-48-2

PubChem CID: 86274989

Product Number: C649452, Order Now?

Max Phase: Preclinical

Molecular Formula: C11H8F3N3O

Molecular Weight: 255.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)c1[nH]cc(-c2ccncc2)c1C(F)(F)F

Standard InChI:  InChI=1S/C11H8F3N3O/c12-11(13,14)8-7(5-17-9(8)10(15)18)6-1-3-16-4-2-6/h1-5,17H,(H2,15,18)

Standard InChI Key:  RKTPHHQXNCHBCF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   12.5550  -16.4140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.1506  -17.1239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9676  -17.1192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.0112  -18.5849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0101  -19.4044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7181  -19.8134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4278  -19.4039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4250  -18.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7164  -18.1760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7144  -17.3589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3741  -16.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1192  -16.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3020  -16.1026    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519  -16.8805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5997  -15.4392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4124  -15.5248    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2675  -14.6926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3243  -17.9256    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  0
  9 10  1  0
 12 15  1  0
 15 16  1  0
 15 17  2  0
 11  2  1  0
  2 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4104489

   CDK8-IN-1

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 255.20

Molecular Weight (Monoisotopic): 255.0619

AlogP: 2.19

#Rotatable Bonds: 2

Polar Surface Area: 71.77

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: 4.46

CX LogP: 1.13

CX LogD: 1.13

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.86

Np Likeness Score: -0.64

References

1. Han X, Jiang M, Zhou C, Zhou Z, Xu Z, Wang L, Mayweg AV, Niu R, Jin TG, Yang S..  (2017)  Discovery of potent and selective CDK8 inhibitors through FBDD approach.,  27  (18): [PMID:28802632] [10.1016/j.bmcl.2017.07.080]

Source

Source(1):

• Scientific Literature