S77

2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine

Created:	2018-04-16
Last modified:	2018-09-19

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2 entries where S77 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	44
Chiral Atom Count	0
Bond Count	47
Aromatic Bond Count	17

2D diagram of S77

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Chemical Component Summary
Name	2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
Systematic Name (OpenEye OEToolkits)	2-fluoranyl-5-[2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]pyridin-3-yl]pyridine
Formula	C₁₈ H₁₉ F N₆
Molecular Weight	338.382
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	CACTVS	3.385	Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4
SMILES	OpenEye OEToolkits	2.0.6	Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F
Canonical SMILES	CACTVS	3.385	Cn1cnnc1C2CCN(CC2)c3ncccc3c4ccc(F)nc4
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cn1cnnc1C2CCN(CC2)c3c(cccn3)c4ccc(nc4)F
InChI	InChI	1.03	InChI=1S/C18H19FN6/c1-24-12-22-23-17(24)13-6-9-25(10-7-13)18-15(3-2-8-20-18)14-4-5-16(19)21-11-14/h2-5,8,11-13H,6-7,9-10H2,1H3
InChIKey	InChI	1.03	AJIAMIPUWJQSPR-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	91618245

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