2,2-difluoro-1-(4-((6-(4-(propylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidin-1-yl)ethanone

ID: ALA1093190

PubChem CID: 46884989

Max Phase: Preclinical

Molecular Formula: C20H30F2N4O4S

Molecular Weight: 460.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCS(=O)(=O)N1CCN(c2ccc(OCC3CCN(C(=O)C(F)F)CC3)cn2)CC1

Standard InChI:  InChI=1S/C20H30F2N4O4S/c1-2-13-31(28,29)26-11-9-24(10-12-26)18-4-3-17(14-23-18)30-15-16-5-7-25(8-6-16)20(27)19(21)22/h3-4,14,16,19H,2,5-13,15H2,1H3

Standard InChI Key:  YYUKEXGSOFPCPC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -2.3970  -11.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1074  -11.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0294  -16.1810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7465  -14.9452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5370  -11.2214    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2529  -11.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1245  -10.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538  -10.6322    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9658  -11.2163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6836  -11.6262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141  -16.5919    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7429  -16.5950    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 14 15  1  0
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 18 19  1  0
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  7 12  1  0
 18 21  1  0
  8  9  1  0
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  9 10  1  0
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 28 29  1  0
 13 14  1  0
 22 30  1  0
  1  2  2  0
 22 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1093190

   2,2-Difluoro-1-(4-((6-(4-(propylsulfonyl)piperazin-1-yl)pyridin-3-yloxy)methyl)piperidin-1-yl)ethanone

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: 460.55

Molecular Weight (Monoisotopic): 460.1956

AlogP: 1.83

#Rotatable Bonds: 8

Polar Surface Area: 83.05

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.65

CX Basic pKa: 5.73

CX LogP: 1.03

CX LogD: 1.02

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -2.08

References

1. Wu Y, Kuntz JD, Carpenter AJ, Fang J, Sauls HR, Gomez DJ, Ammala C, Xu Y, Hart S, Tadepalli S..  (2010)  2,5-Disubstituted pyridines as potent GPR119 agonists.,  20  (8): [PMID:20227877] [10.1016/j.bmcl.2010.02.083]

Source

Source(1):

• Scientific Literature