3NE

4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one

Created:	2010-06-10
Last modified:	2011-06-04

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1 entries where 3NE is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	31
Chiral Atom Count	0
Bond Count	33
Aromatic Bond Count	12

2D diagram of 3NE

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Chemical Component Summary
Name	4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydro-6H-pyrazolo[3,4-b]pyridin-6-one
Systematic Name (OpenEye OEToolkits)	4-(trifluoromethyl)-3-[3-(trifluoromethyl)phenyl]-1,7-dihydropyrazolo[3,4-b]pyridin-6-one
Formula	C₁₄ H₇ F₆ N₃ O
Molecular Weight	347.215
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)c3cccc(c2nnc1NC(=O)C=C(c12)C(F)(F)F)c3
SMILES	CACTVS	3.370	FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F
SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F
Canonical SMILES	CACTVS	3.370	FC(F)(F)c1cccc(c1)c2n[nH]c3NC(=O)C=C(c23)C(F)(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.0	c1cc(cc(c1)C(F)(F)F)c2c3c([nH]n2)NC(=O)C=C3C(F)(F)F
InChI	InChI	1.03	InChI=1S/C14H7F6N3O/c15-13(16,17)7-3-1-2-6(4-7)11-10-8(14(18,19)20)5-9(24)21-12(10)23-22-11/h1-5H,(H2,21,22,23,24)
InChIKey	InChI	1.03	YEINPIKXEQEWSU-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	135566520, 49766627
ChEMBL	CHEMBL1230164

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