25J

4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one

Created:	2021-06-25
Last modified:	2022-06-29

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1 entries where 25J is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	51
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	23

2D diagram of 25J

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Chemical Component Summary
Name	4-(6-amino-5-{(1R)-1-[5-fluoro-2-(2H-1,2,3-triazol-2-yl)phenyl]ethoxy}pyridin-3-yl)-2,3-dihydro-1H-isoindol-1-one
Systematic Name (OpenEye OEToolkits)	4-[6-azanyl-5-[(1~{R})-1-[5-fluoranyl-2-(1,2,3-triazol-2-yl)phenyl]ethoxy]pyridin-3-yl]-2,3-dihydroisoindol-1-one
Formula	C₂₃ H₁₉ F N₆ O₂
Molecular Weight	430.434
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1NCc2c1cccc2c1cc(OC(C)c2cc(F)ccc2n2nccn2)c(N)nc1
SMILES	CACTVS	3.385	C[CH](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
SMILES	OpenEye OEToolkits	2.0.7	CC(c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O
Canonical SMILES	CACTVS	3.385	C[C@@H](Oc1cc(cnc1N)c2cccc3C(=O)NCc23)c4cc(F)ccc4n5nccn5
Canonical SMILES	OpenEye OEToolkits	2.0.7	C[C@H](c1cc(ccc1n2nccn2)F)Oc3cc(cnc3N)c4cccc5c4CNC5=O
InChI	InChI	1.03	InChI=1S/C23H19FN6O2/c1-13(18-10-15(24)5-6-20(18)30-28-7-8-29-30)32-21-9-14(11-26-22(21)25)16-3-2-4-17-19(16)12-27-23(17)31/h2-11,13H,12H2,1H3,(H2,25,26)(H,27,31)/t13-/m1/s1
InChIKey	InChI	1.03	CKJMFMVVGMXESQ-CYBMUJFWSA-N

Related Resource References

Resource Name	Reference
PubChem	67463531

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.