KNS

6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine

Created:	2019-01-03
Last modified:	2019-03-13

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2 entries where KNS is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	60
Chiral Atom Count	2
Bond Count	62
Aromatic Bond Count	12

2D diagram of KNS

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Chemical Component Summary
Name	6-[2-(5-{2-[(2S,4R)-4-ethoxy-1-methylpyrrolidin-2-yl]ethyl}-2,3-difluorophenyl)ethyl]-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[2-[5-[2-[(2~{S},4~{R})-4-ethoxy-1-methyl-pyrrolidin-2-yl]ethyl]-2,3-bis(fluoranyl)phenyl]ethyl]-4-methyl-pyridin-2-amine
Formula	C₂₃ H₃₁ F₂ N₃ O
Molecular Weight	403.509
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(F)c(F)cc(cc1CCc2cc(cc(n2)N)C)CCC3CC(CN3C)OCC
SMILES	CACTVS	3.385	CCO[CH]1C[CH](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1
SMILES	OpenEye OEToolkits	2.0.6	CCOC1CC(N(C1)C)CCc2cc(c(c(c2)F)F)CCc3cc(cc(n3)N)C
Canonical SMILES	CACTVS	3.385	CCO[C@@H]1C[C@H](CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2)N(C)C1
Canonical SMILES	OpenEye OEToolkits	2.0.6	CCO[C@@H]1C[C@@H](N(C1)C)CCc2cc(c(c(c2)F)F)CCc3cc(cc(n3)N)C
InChI	InChI	1.03	InChI=1S/C23H31F2N3O/c1-4-29-20-13-19(28(3)14-20)8-5-16-11-17(23(25)21(24)12-16)6-7-18-9-15(2)10-22(26)27-18/h9-12,19-20H,4-8,13-14H2,1-3H3,(H2,26,27)/t19-,20+/m0/s1
InChIKey	InChI	1.03	JJRCJHDDDMVMGM-VQTJNVASSA-N

Related Resource References

Resource Name	Reference
PubChem	137530125

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.