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Summary Geometry Related PDB entries

A1A5Q

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
Formula:	C20 H18 F4 N4 O
Formal charge:	0
Formula weight:	406.377 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	4,6-dicyclopropyl-3-{[3-fluoro-4-(trifluoromethyl)phenyl]methyl}-2-methyl-2,6-dihydro-7H-pyrazolo[3,4-d]pyridazin-7-one
OpenEye OEToolkits	2.0.7	4,6-dicyclopropyl-3-[[3-fluoranyl-4-(trifluoromethyl)phenyl]methyl]-2-methyl-pyrazolo[3,4-d]pyridazin-7-one

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
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
SMILES_CANONICAL	CACTVS	3.385	Cn1nc2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F)(F)F)C5CC5
SMILES	CACTVS	3.385	Cn1nc2C(=O)N(N=C(C3CC3)c2c1Cc4ccc(c(F)c4)C(F)(F)F)C5CC5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cn1c(c2c(n1)C(=O)N(N=C2C3CC3)C4CC4)Cc5ccc(c(c5)F)C(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	Cn1c(c2c(n1)C(=O)N(N=C2C3CC3)C4CC4)Cc5ccc(c(c5)F)C(F)(F)F

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