N-((3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl)-2'-oxo-1,1',2',3-tetrahydrospiro[indene-2,3'-pyrrolo[2,3-b]pyridine]-5-carboxamide

ID: ALA3929072

Chembl Id: CHEMBL3929072

PubChem CID: 11721226

Max Phase: Preclinical

Molecular Formula: C30H25F5N4O3

Molecular Weight: 584.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)CC1(C2)C(=O)Nc2ncccc21

Standard InChI:  InChI=1S/C30H25F5N4O3/c31-22-5-1-3-20(24(22)32)18-8-9-23(27(41)39(14-18)15-30(33,34)35)37-26(40)16-6-7-17-12-29(13-19(17)11-16)21-4-2-10-36-25(21)38-28(29)42/h1-7,10-11,18,23H,8-9,12-15H2,(H,37,40)(H,36,38,42)/t18-,23-,29?/m1/s1

Standard InChI Key:  SLMBMWIBJWYEMS-HZWJCNPPSA-N

Alternative Forms

1. Parent:

   

   ALA3929072

   N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]-2'-oxospiro[1,3-dihydroindene-2,3'-1H-pyrrolo[2,3-b]pyridine]-5-carboxamide

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: 584.55

Molecular Weight (Monoisotopic): 584.1847

AlogP: 4.42

#Rotatable Bonds: 4

Polar Surface Area: 91.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.75

CX Basic pKa: 3.78

CX LogP: 4.73

CX LogD: 4.73

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.44

Np Likeness Score: -0.72

References

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

Source

Source(1):

• Patent Bioactivity Data