1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2,4-dimethyl-5,7-dihydropyrrolo[3,4-b]pyridin-6-yl)-2-[1-[2-(trifluoromethyl)pyridin-4-yl]azetidin-3-yl]ethanone

2.1.2 InChI

InChI=1S/C20H21F3N4O/c1-12-5-13(2)25-17-11-27(10-16(12)17)19(28)6-14-8-26(9-14)15-3-4-24-18(7-15)20(21,22)23/h3-5,7,14H,6,8-11H2,1-2H3

2.1.3 InChI Key

DTCZNKWBDTXEBS-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CC(=NC2=C1CN(C2)C(=O)CC3CN(C3)C4=CC(=NC=C4)C(F)(F)F)C

2.2 Other Identifiers

2.2.1 UNII

J241Y80EEO

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Emraclidine [inn]

2. Unii-j241y80eeo

3. J241y80eeo

4. 2170722-84-4

5. 1-(2,4-dimethyl-5,7-dihydro-6h-pyrrolo(3,4-b)pyridin-6-yl)-2-(1-(2-(trifluoromethyl)pyridin-4-yl)azetidin-3-yl)ethan-1-one

6. Ethanone, 1-(5,7-dihydro-2,4-dimethyl-6h-pyrrolo(3,4-b)pyridin-6-yl)-2-(1-(2-(trifluoromethyl)-4-pyridinyl)-3-azetidinyl)-

7. 1-(2,4-dimethyl-5,7-dihydro-6h-pyrrolo[3,4-b]pyridin-6-yl)-2-(1-(2-(trifluoromethyl)pyridin-4-yl)azetidin-3-yl)ethan-1-one

8. Schembl21847933

9. Ex-a6010

10. Hy-132812

11. Cs-0204064

12. F77969

2.4 Create Date

2019-12-06

3 Chemical and Physical Properties

Molecular Formula	C₂₀H₂₁F₃N₄O
Molecular Weight	390.4 g/mol
XLogP3	2.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	3
Exact Mass	390.16674579 g/mol
Monoisotopic Mass	390.16674579 g/mol
Topological Polar Surface Area	49.3 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	580
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Emraclidine