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

ID: ALA4872571

Chembl Id: CHEMBL4872571

PubChem CID: 146420009

Max Phase: Preclinical

Molecular Formula: C21H19F4N3O

Molecular Weight: 405.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1cccc(C(F)=C2CCN(C3CC3)CC2)n1)c1c(F)cc(F)cc1F

Standard InChI:  InChI=1S/C21H19F4N3O/c22-13-10-15(23)19(16(24)11-13)21(29)27-18-3-1-2-17(26-18)20(25)12-6-8-28(9-7-12)14-4-5-14/h1-3,10-11,14H,4-9H2,(H,26,27,29)

Standard InChI Key:  XIUXRPXVQMOGIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4872571

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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: 405.40

Molecular Weight (Monoisotopic): 405.1464

AlogP: 4.69

#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: 7.67

CX LogP: 4.02

CX LogD: 3.57

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.75

Np Likeness Score: -1.27

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