(4-(Difluoromethoxy)-3-(2-(2-pyridinyl)ethynyl)phenyl)(5,7-dihydro-6H-pyrrolo(3,4-b)pyridin-6-yl)methanone
Basic information
- CAS
1253291-12-1- Standard SMILES
O=C(c1ccc(OC(F)F)c(C#Cc2ccccn2)c1)N1Cc2cccnc2C1- InChIKey
JITMSIRHBAVREW-UHFFFAOYSA-N- Molecular formula
- C22H15F2N3O2
- Average molar mass
- 391.4 g/mol
- Monoisotopic mass
- 391.11323305
Overview
an mGluR5 antagonist; structure in first source
Names & identifiers
- Preferred name
- (4-(Difluoromethoxy)-3-(2-(2-pyridinyl)ethynyl)phenyl)(5,7-dihydro-6H-pyrrolo(3,4-b)pyridin-6-yl)methanone
- IUPAC
- [4-(difluoromethoxy)-3-(2-pyridin-2-ylethynyl)phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanone
- English name
- Methanone, [4-(difluoroMethoxy)-3-[2-(2-pyridinyl)ethynyl]phenyl](5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)-
- Molecular formula
- C22H15F2N3O2
- Molecular weight
- 391.37
Names & synonyms
GRN-5291253291-12-1D77QDV7E9J(4-(Difluoromethoxy)-3-(2-(2-pyridinyl)ethynyl)phenyl)(5,7-dihydro-6H-pyrrolo(3,4-b)pyridin-6-yl)methanone2-(2-(2-(difluoromethoxy)-5-((5H,6H,7H-pyrrolo(3,4-b)pyridin-6-yl)carbonyl)phenyl)ethynyl)pyridine2-{2-[2-(difluoromethoxy)-5-({5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}carbonyl)phenyl]ethynyl}pyridineRefChem:144472(4-Difluoromethoxy-3-pyridin-2-ylethynyl-phenyl)-(5,7-dihydro-pyrrolo[3,4-b]pyridin-6-yl)-methanone(4-(Difluoromethoxy)-3-(pyridin-2-ylethynyl)phenyl)(5,7-dihydro-6H-pyrrolo[3,4-b]pyridin-6-yl)methanone(4-(Difluoromethoxy)-3-(2-pyridin-2-ylethynyl)phenyl)-(5,7-dihydropyrrolo(3,4-b)pyridin-6-yl)methanone[4-(difluoromethoxy)-3-(2-pyridin-2-ylethynyl)phenyl]-(5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)methanoneMethanone, (4-(difluoromethoxy)-3-(2-(2-pyridinyl)ethynyl)phenyl)(5,7-dihydro-6H-pyrrolo(3,4-b)pyridin-6-yl)-
Show more names
GRN-529 >=97% (HPLC)2-{2-[2-(Difluoromethoxy)-5-{5H,6H,7H-pyrrolo[3,4-b]pyridine-6-carbonyl}phenyl]ethynyl}pyridine
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 55.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 646
Physicochemical properties
- FDA UNII
- 77 QDV7E9J · D77QDV7E9J
Chemistry & industry
Applications
UsesGRN-529 is a negative allosteric modulator (NAM) for mGluR5. GRN-259 modulates sleep-wake activity, and exhibits anxiolytic efficacy in rats[1].
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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