1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-hydroxy-4-[[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]pyrazol-1-yl]methyl]benzamide;hydrobromide

2.1.2 InChI

InChI=1S/C21H22N4O2.BrH/c26-21(24-27)18-8-6-15(7-9-18)13-25-14-16(12-23-25)11-22-20-10-19(20)17-4-2-1-3-5-17;/h1-9,12,14,19-20,22,27H,10-11,13H2,(H,24,26);1H/t19-,20+;/m0./s1

2.1.3 InChI Key

VYVGGNXALTUECS-CMXBXVFLSA-N

2.2 Other Identifiers

2.2.1 UNII

8GSV79C4QX

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Jbi-802

2. Chembl5314919

3. Schembl25388591

4. N-hydroxy-4-((4-((((1r,2s)-2-phenylcyclopropyl) Amino)methyl)-1h-pyrazol-1-yl)methyl)benzamide Hydrogen Bromide

2.4 Create Date

2023-01-03

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃BrN₄O₂
Molecular Weight	443.3 g/mol
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	79.2
Heavy Atom Count	28
Formal Charge	0
Complexity	489
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

JBI-802

JBI-802

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