N-(6-((1-ethylpiperidin-4-ylidene)fluoromethyl)pyridin-2-yl)-2,4,6-trifluorobenzamide

ID: ALA4874958

Chembl Id: CHEMBL4874958

PubChem CID: 146420010

Max Phase: Preclinical

Molecular Formula: C20H19F4N3O

Molecular Weight: 393.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN1CCC(=C(F)c2cccc(NC(=O)c3c(F)cc(F)cc3F)n2)CC1

Standard InChI:  InChI=1S/C20H19F4N3O/c1-2-27-8-6-12(7-9-27)19(24)16-4-3-5-17(25-16)26-20(28)18-14(22)10-13(21)11-15(18)23/h3-5,10-11H,2,6-9H2,1H3,(H,25,26,28)

Standard InChI Key:  MMRUBCPRVFSXPS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4874958

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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: 393.38

Molecular Weight (Monoisotopic): 393.1464

AlogP: 4.55

#Rotatable Bonds: 4

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: 12.30

CX Basic pKa: 7.88

CX LogP: 3.92

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -1.48

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