2,4,6-trifluoro-N-(6-(fluoro(1-(trifluoromethyl)piperidin-4-ylidene)methyl)pyridin-2-yl)benzamide

ID: ALA4861949

Chembl Id: CHEMBL4861949

PubChem CID: 164619948

Max Phase: Preclinical

Molecular Formula: C19H14F7N3O

Molecular Weight: 433.33

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(F)=C2CCN(C(F)(F)F)CC2)n1)c1c(F)cc(F)cc1F

Standard InChI:  InChI=1S/C19H14F7N3O/c20-11-8-12(21)16(13(22)9-11)18(30)28-15-3-1-2-14(27-15)17(23)10-4-6-29(7-5-10)19(24,25)26/h1-3,8-9H,4-7H2,(H,27,28,30)

Standard InChI Key:  DZSWEBRPEYBJDZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4861949

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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: 433.33

Molecular Weight (Monoisotopic): 433.1025

AlogP: 5.05

#Rotatable Bonds: 3

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.30

CX Basic pKa: ┄

CX LogP: 5.15

CX LogD: 5.15

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.54

Np Likeness Score: -1.28

References

1. Jin C, Yi C, Zhong W, Xue Y, Chen K, Deng K, Wang Z, Wang T..  (2021)  Design, synthesis and biological evaluation of pyridinylmethylenepiperidine derivatives as potent 5-HT_1F receptor agonists for migraine therapy.,  225  [PMID:34419891] [10.1016/j.ejmech.2021.113782]

Source

Source(1):

• Scientific Literature