6ED

3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid

Created:	2016-03-22
Last modified:	2016-07-27

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1 entries where 6ED is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	50
Chiral Atom Count	0
Bond Count	53
Aromatic Bond Count	16

2D diagram of 6ED

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Chemical Component Summary
Name	3-({1-[2-(4,4-difluoropiperidin-1-yl)ethyl]-5-fluoro-1H-indazol-3-yl}amino)pyridine-4-carboxylic acid
Systematic Name (OpenEye OEToolkits)	3-[[1-[2-[4,4-bis(fluoranyl)piperidin-1-yl]ethyl]-5-fluoranyl-indazol-3-yl]amino]pyridine-4-carboxylic acid
Formula	C₂₀ H₂₀ F₃ N₅ O₂
Molecular Weight	419.4
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	n3c(Nc1c(C(O)=O)ccnc1)c2c(ccc(c2)F)n3CCN4CCC(CC4)(F)F
SMILES	CACTVS	3.385	OC(=O)c1ccncc1Nc2nn(CCN3CCC(F)(F)CC3)c4ccc(F)cc24
SMILES	OpenEye OEToolkits	2.0.4	c1cc2c(cc1F)c(nn2CCN3CCC(CC3)(F)F)Nc4cnccc4C(=O)O
Canonical SMILES	CACTVS	3.385	OC(=O)c1ccncc1Nc2nn(CCN3CCC(F)(F)CC3)c4ccc(F)cc24
Canonical SMILES	OpenEye OEToolkits	2.0.4	c1cc2c(cc1F)c(nn2CCN3CCC(CC3)(F)F)Nc4cnccc4C(=O)O
InChI	InChI	1.03	InChI=1S/C20H20F3N5O2/c21-13-1-2-17-15(11-13)18(25-16-12-24-6-3-14(16)19(29)30)26-28(17)10-9-27-7-4-20(22,23)5-8-27/h1-3,6,11-12H,4-5,7-10H2,(H,25,26)(H,29,30)
InChIKey	InChI	1.03	QVELLOOBNULIGQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	90216621

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