tert-butyl 4-((6-((1-(methylsulfonyl)azetidin-3-yl)methoxy)pyrimidin-4-yl)(trifluoromethyl)amino)piperidine-1-carboxylate

ID: ALA4857801

PubChem CID: 164609814

Max Phase: Preclinical

Molecular Formula: C20H30F3N5O5S

Molecular Weight: 509.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)OC(=O)N1CCC(N(c2cc(OCC3CN(S(C)(=O)=O)C3)ncn2)C(F)(F)F)CC1

Standard InChI:  InChI=1S/C20H30F3N5O5S/c1-19(2,3)33-18(29)26-7-5-15(6-8-26)28(20(21,22)23)16-9-17(25-13-24-16)32-12-14-10-27(11-14)34(4,30)31/h9,13-15H,5-8,10-12H2,1-4H3

Standard InChI Key:  IZDPDUJOLKDUOB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.3465  -11.2838    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0953   -9.4414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6381  -10.0523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9813  -10.4985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8415  -11.0442    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2106   -9.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -8.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8647   -8.7822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1807   -8.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7353   -9.0275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4204   -9.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3893   -8.5894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
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  8 26  1  0
 16  5  1  0
  5 27  1  0
 10 28  1  0
 29 28  1  0
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 31 32  1  0
 32 33  1  0
 33 30  1  0
 32  2  1  0
  2 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857801

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 509.55

Molecular Weight (Monoisotopic): 509.1920

AlogP: 2.47

#Rotatable Bonds: 6

Polar Surface Area: 105.17

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.65

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.54

Np Likeness Score: -1.44

References

1. Kubo O, Takami K, Kamaura M, Watanabe K, Miyashita H, Abe S, Matsuda K, Tsujihata Y, Odani T, Iwasaki S, Kitazaki T, Murata T, Sato K..  (2021)  Discovery of a novel series of GPR119 agonists: Design, synthesis, and biological evaluation of N-(Piperidin-4-yl)-N-(trifluoromethyl)pyrimidin-4-amine derivatives.,  41  [PMID:34010766] [10.1016/j.bmc.2021.116208]

Source

Source(1):

• Scientific Literature