(6S)-5'-Fluoro-N-[(3S,5S,6R)-6-methyl-2-oxo-l-(2,2,2-trifluoroethyl)-5-(2,3,6-trifluorophenyl)piperidin-3-yl]-2'-oxo-l',2',5,7-tetrahydrospiro[cyclopenta[b]pyridine-6,3'-pyrrolo[2,3-b]pyridine]-3-carboxamide hydrochloride

ID: ALA3893283

Chembl Id: CHEMBL3893283

PubChem CID: 87562200

Max Phase: Preclinical

Molecular Formula: C29H23ClF7N5O3

Molecular Weight: 621.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@@H]1[C@H](c2c(F)ccc(F)c2F)C[C@H](NC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncc(F)cc32)C(=O)N1CC(F)(F)F.Cl

Standard InChI:  InChI=1S/C29H22F7N5O3.ClH/c1-12-16(22-18(31)2-3-19(32)23(22)33)6-20(26(43)41(12)11-29(34,35)36)39-25(42)14-4-13-7-28(8-21(13)37-9-14)17-5-15(30)10-38-24(17)40-27(28)44;/h2-5,9-10,12,16,20H,6-8,11H2,1H3,(H,39,42)(H,38,40,44);1H/t12-,16-,20+,28+;/m1./s1

Standard InChI Key:  ASCZYXOLJGFRQS-VRHLBBJQSA-N

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: 621.51

Molecular Weight (Monoisotopic): 621.1611

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 104.29

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.83

CX Basic pKa: 2.86

CX LogP: 3.64

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.34

Np Likeness Score: -0.64

References

1.  (2013)  Piperidinone carboxamide azaindane CGRP receptor antagonists, 

Source

Source(1):

• Patent Bioactivity Data