2,2,2-Trifluoroethyl-7-(4-methylbenzoyl)-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-5-carboxylate

ID: ALA2419237

PubChem CID: 72375309

Max Phase: Preclinical

Molecular Formula: C18H17F3N2O3

Molecular Weight: 366.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)[C@H]2C[C@H](C(=O)OCC(F)(F)F)[C@@H]3C=CC=NN23)cc1

Standard InChI:  InChI=1S/C18H17F3N2O3/c1-11-4-6-12(7-5-11)16(24)15-9-13(14-3-2-8-22-23(14)15)17(25)26-10-18(19,20)21/h2-8,13-15H,9-10H2,1H3/t13-,14-,15+/m0/s1

Standard InChI Key:  NRBBNTRQNAGDOT-SOUVJXGZSA-N

Molfile:  

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    7.4264  -12.0084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1345  -12.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1327  -10.7800    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8413  -11.1853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8416  -12.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6246  -12.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6241  -10.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8364  -12.8233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8773  -13.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335  -13.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6795  -13.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5334  -13.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9893  -14.0927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1892  -13.9265    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8764  -10.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6757   -9.9833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3294   -9.5463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2197  -10.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0183  -10.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2713   -9.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7195   -9.0391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229   -9.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0703   -9.4763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 19  1  1
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 20 22  2  0
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 26 20  1  0
 24 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2419237

   2,2,2-trifluoroethyl (4aS,5S,7R)-7-(4-methylbenzoyl)-4a,5,6,7-tetrahydropyrrolo[1,2-b]pyridazine-5-carboxylate

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: 366.34

Molecular Weight (Monoisotopic): 366.1191

AlogP: 2.90

#Rotatable Bonds: 4

Polar Surface Area: 58.97

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.93

CX LogP: 2.78

CX LogD: 2.78

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.61

Np Likeness Score: -0.72

References

1. Tucaliuc RA, Cotea VV, Niculaua M, Tuchilus C, Mantu D, Mangalagiu II..  (2013)  New pyridazine-fluorine derivatives: synthesis, chemistry and biological activity. Part II.,  67  [PMID:23891981] [10.1016/j.ejmech.2013.04.069]

Source

Source(1):

• Scientific Literature