GWH

3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine

Created:	2014-01-17
Last modified:	2014-05-28

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1 entries where GWH is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	54
Chiral Atom Count	1
Bond Count	57
Aromatic Bond Count	18

2D diagram of GWH

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Chemical Component Summary
Name	3-{(1R)-1-[2-(1,3-dihydro-2H-1,2,3-triazol-2-yl)-5-fluorophenyl]ethoxy}-5-[3-(methylsulfonyl)phenyl]pyridin-2-amine
Systematic Name (OpenEye OEToolkits)	3-[(1R)-1-[2-(1,3-dihydro-1,2,3-triazol-2-yl)-5-fluoranyl-phenyl]ethoxy]-5-(3-methylsulfonylphenyl)pyridin-2-amine
Formula	C₂₂ H₂₂ F N₅ O₃ S
Molecular Weight	455.505
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=S(=O)(c1cccc(c1)c4cc(OC(c2cc(F)ccc2N3NC=CN3)C)c(nc4)N)C
SMILES	CACTVS	3.385	C[CH](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4
SMILES	OpenEye OEToolkits	1.7.6	CC(c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C
Canonical SMILES	CACTVS	3.385	C[C@@H](Oc1cc(cnc1N)c2cccc(c2)[S](C)(=O)=O)c3cc(F)ccc3N4NC=CN4
Canonical SMILES	OpenEye OEToolkits	1.7.6	C[C@H](c1cc(ccc1N2NC=CN2)F)Oc3cc(cnc3N)c4cccc(c4)S(=O)(=O)C
InChI	InChI	1.03	InChI=1S/C22H22FN5O3S/c1-14(19-12-17(23)6-7-20(19)28-26-8-9-27-28)31-21-11-16(13-25-22(21)24)15-4-3-5-18(10-15)32(2,29)30/h3-14,26-27H,1-2H3,(H2,24,25)/t14-/m1/s1
InChIKey	InChI	1.03	CNOPXBIRDNNWIV-CQSZACIVSA-N

Related Resource References

Resource Name	Reference
PubChem	137349460

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