A1A5Q

4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one

Created:	2024-09-10
Last modified:	2025-01-01

Find Related PDB Entry
1 entries where A1A5Q 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	47
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	11

2D diagram of A1A5Q

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one
Systematic Name (OpenEye OEToolkits)	4,6-dicyclopropyl-3-[[3-fluoranyl-4-(trifluoromethyl)phenyl]methyl]-2-methyl-pyrazolo[3,4-d]pyridazin-7-one
Formula	C₂₀ H₁₈ F₄ N₄ O
Molecular Weight	406.377
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1ccc(cc1F)Cc1n(C)nc2C(=O)N(N=C(c12)C1CC1)C1CC1
SMILES	CACTVS	3.385	Cn1nc2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F)(F)F)C5CC5
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c2c(n1)C(=O)N(N=C2C3CC3)C4CC4)Cc5ccc(c(c5)F)C(F)(F)F
Canonical SMILES	CACTVS	3.385	Cn1nc2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F)(F)F)C5CC5
Canonical SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c2c(n1)C(=O)N(N=C2C3CC3)C4CC4)Cc5ccc(c(c5)F)C(F)(F)F
InChI	InChI	1.06	InChI=1S/C20H18F4N4O/c1-27-15(9-10-2-7-13(14(21)8-10)20(22,23)24)16-17(11-3-4-11)26-28(12-5-6-12)19(29)18(16)25-27/h2,7-8,11-12H,3-6,9H2,1H3
InChIKey	InChI	1.06	YHZZQODDECZIPY-UHFFFAOYSA-N

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.