(R)-2-(cyclopropylamino)-3-(4-((2,4-difluorophenyl)fluoromethyl)piperidin-1-yl)pyrido[3,4-b]pyrazine-7-carbonitrile

ID: ALA3719402

PubChem CID: 90039456

Max Phase: Preclinical

Molecular Formula: C23H21F3N6

Molecular Weight: 438.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cc2nc(NC3CC3)c(N3CCC([C@@H](F)c4ccc(F)cc4F)CC3)nc2cn1

Standard InChI:  InChI=1S/C23H21F3N6/c24-14-1-4-17(18(25)9-14)21(26)13-5-7-32(8-6-13)23-22(29-15-2-3-15)30-19-10-16(11-27)28-12-20(19)31-23/h1,4,9-10,12-13,15,21H,2-3,5-8H2,(H,29,30)/t21-/m1/s1

Standard InChI Key:  OPCAETGRTOUXGY-OAQYLSRUSA-N

Molfile:  

     RDKit          2D

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   -4.2721    1.6005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -17.2625    4.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -19.8606    1.6004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -17.2625    6.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6644    6.1004    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7673   -2.1496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5173   -3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0173   -3.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9731   -0.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6740   -1.3995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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 22 25  1  0
 24 26  1  0
 18 27  1  6
 11 28  1  0
 29 28  1  0
 30 29  1  0
 28 30  1  0
  8 31  1  0
 31 32  3  0
M  END

Alternative Forms

1. Alternative Forms:

   

   ALA3719402

   ---

2. Parent:

   

   ALA3719402

   2-(cyclopropylamino)-3-[4-[(R)-(2,4-difluorophenyl)-fluoromethyl]piperidin-1-yl]pyrido[3,4-b]pyrazine-7-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: 438.46

Molecular Weight (Monoisotopic): 438.1780

AlogP: 4.68

#Rotatable Bonds: 5

Polar Surface Area: 77.73

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.62

Np Likeness Score: -1.50

References

1.  (2015)  Quinoxaline derivatives as gpr6 modulators, 

Source

Source(1):

• Patent Bioactivity Data