6-(4-isopropylphenyl)nicotinonitrile

ID: ALA2386150

PubChem CID: 71817014

Max Phase: Preclinical

Molecular Formula: C15H14N2

Molecular Weight: 222.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)c1ccc(-c2ccc(C#N)cn2)cc1

Standard InChI:  InChI=1S/C15H14N2/c1-11(2)13-4-6-14(7-5-13)15-8-3-12(9-16)10-17-15/h3-8,10-11H,1-2H3

Standard InChI Key:  TWIDRHQTBDMBMZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   20.3348   -5.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1502   -5.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.5571   -4.7749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1497   -4.0688    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3312   -4.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9280   -4.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1082   -4.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2910   -4.7814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.3726   -4.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7804   -5.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5968   -5.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0064   -4.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5936   -4.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7785   -4.0708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8236   -4.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2330   -5.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2314   -4.0690    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
  7  8  3  0
  6  7  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  3  9  1  0
 12 15  1  0
 15 16  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2386150

   6-(4-Propan-2-ylphenyl)pyridine-3-carbonitrile

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: 222.29

Molecular Weight (Monoisotopic): 222.1157

AlogP: 3.74

#Rotatable Bonds: 2

Polar Surface Area: 36.68

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.74

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.78

Np Likeness Score: -1.54

References

1. Barnes-Seeman D, Jain M, Bell L, Ferreira S, Cohen S, Chen XH, Amin J, Snodgrass B, Hatsis P..  (2013)  Metabolically Stable tert-Butyl Replacement.,  4  (6): [PMID:24900702] [10.1021/ml400045j]

Source

Source(1):

• Scientific Literature