A1BRB

5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide

Created:	2025-01-14
Last modified:	2025-03-05

Find Related PDB Entry
1 entries where A1BRB is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	0
Bond Count	49
Aromatic Bond Count	18

2D diagram of A1BRB

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	5-[2-(3-chlorophenyl)-2,2-difluoroethoxy]-N-[1-(pyrazin-2-yl)cyclopropyl]pyrazine-2-carboxamide
Systematic Name (OpenEye OEToolkits)	5-[2-(3-chlorophenyl)-2,2-bis(fluoranyl)ethoxy]-~{N}-(1-pyrazin-2-ylcyclopropyl)pyrazine-2-carboxamide
Formula	C₂₀ H₁₆ Cl F₂ N₅ O₂
Molecular Weight	431.823
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cccc(c1)C(F)(F)COc1cnc(cn1)C(=O)NC1(CC1)c1cnccn1
SMILES	CACTVS	3.385	FC(F)(COc1cnc(cn1)C(=O)NC2(CC2)c3cnccn3)c4cccc(Cl)c4
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)Cl)C(COc2cnc(cn2)C(=O)NC3(CC3)c4cnccn4)(F)F
Canonical SMILES	CACTVS	3.385	FC(F)(COc1cnc(cn1)C(=O)NC2(CC2)c3cnccn3)c4cccc(Cl)c4
Canonical SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(cc(c1)Cl)C(COc2cnc(cn2)C(=O)NC3(CC3)c4cnccn4)(F)F
InChI	InChI	1.06	InChI=1S/C20H16ClF2N5O2/c21-14-3-1-2-13(8-14)20(22,23)12-30-17-11-26-15(9-27-17)18(29)28-19(4-5-19)16-10-24-6-7-25-16/h1-3,6-11H,4-5,12H2,(H,28,29)
InChIKey	InChI	1.06	QMNWVTZDJYYZOV-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	172677859

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.