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Summary Geometry Related PDB entries

U8E

Summary

Name:	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one
Formula:	C23 H19 F2 N3 O3
Formal charge:	0
Formula weight:	423.412 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.7	4-[4-[bis(fluoranyl)methoxy]phenyl]-3-cyclopropyl-6-(4-methoxyphenyl)-2~{H}-pyrazolo[4,3-b]pyridin-5-one

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H19F2N3O3/c1-30-16-8-4-13(5-9-16)18-12-19-21(20(27-26-19)14-2-3-14)28(22(18)29)15-6-10-17(11-7-15)31-23(24)25/h4-12,14,23H,2-3H2,1H3,(H,26,27)
InChIKey	InChI	1.06	JTWWXAUUAZCEKL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5
SMILES	CACTVS	3.385	COc1ccc(cc1)C2=Cc3n[nH]c(C4CC4)c3N(C2=O)c5ccc(OC(F)F)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C2=Cc3c(c([nH]n3)C4CC4)N(C2=O)c5ccc(cc5)OC(F)F
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)C2=Cc3c(c([nH]n3)C4CC4)N(C2=O)c5ccc(cc5)OC(F)F

227344

數據於2024-11-13公開中

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