2,4-difluoro-N-(6-(fluoro(1-methylpiperidin-4-ylidene)methyl)pyridin-2-yl)benzamide

ID: ALA4847626

Chembl Id: CHEMBL4847626

PubChem CID: 146420182

Max Phase: Preclinical

Molecular Formula: C19H18F3N3O

Molecular Weight: 361.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCC(=C(F)c2cccc(NC(=O)c3ccc(F)cc3F)n2)CC1

Standard InChI:  InChI=1S/C19H18F3N3O/c1-25-9-7-12(8-10-25)18(22)16-3-2-4-17(23-16)24-19(26)14-6-5-13(20)11-15(14)21/h2-6,11H,7-10H2,1H3,(H,23,24,26)

Standard InChI Key:  MHGKBBQGVRMHIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4847626

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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: 361.37

Molecular Weight (Monoisotopic): 361.1402

AlogP: 4.02

#Rotatable Bonds: 3

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.07

CX Basic pKa: 7.62

CX LogP: 3.42

CX LogD: 2.99

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.90

Np Likeness Score: -1.58

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