2-(4-tert-butylphenyl)-5-fluoropyridine

ID: ALA2386140

PubChem CID: 71817090

Max Phase: Preclinical

Molecular Formula: C15H16FN

Molecular Weight: 229.30

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H16FN/c1-15(2,3)12-6-4-11(5-7-12)14-9-8-13(16)10-17-14/h4-10H,1-3H3

Standard InChI Key:  HLEIOPTVJNIOBI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    3.8537  -20.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2615  -21.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780  -21.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875  -20.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0747  -19.9329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2597  -19.9359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0365  -20.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3047  -20.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7141  -21.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7126  -19.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1195  -20.6403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6294  -19.9322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8129  -19.9316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4033  -20.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8162  -21.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6312  -21.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5862  -20.6406    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
  1  7  1  0
  4  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16  7  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2386140

   2-(4-Tert-butylphenyl)-5-fluoropyridine

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: 229.30

Molecular Weight (Monoisotopic): 229.1267

AlogP: 4.19

#Rotatable Bonds: 1

Polar Surface Area: 12.89

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.90

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.71

Np Likeness Score: -1.50

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