KPJ

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

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

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2 entries where KPJ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	53
Chiral Atom Count	1
Bond Count	55
Aromatic Bond Count	12

2D diagram of KPJ

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Chemical Component Summary
Name	6-[2-(2,3-difluoro-5-{2-[(2S)-1-methylpyrrolidin-2-yl]ethyl}phenyl)ethyl]-4-methylpyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-[2-[2,3-bis(fluoranyl)-5-[2-[(2~{S})-1-methylpyrrolidin-2-yl]ethyl]phenyl]ethyl]-4-methyl-pyridin-2-amine
Formula	C₂₁ H₂₇ F₂ N₃
Molecular Weight	359.456
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(CCc1cc(cc(N)n1)C)cc(CCC2CCCN2C)cc(c3F)F
SMILES	CACTVS	3.385	CN1CCC[CH]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CCC3CCCN3C
Canonical SMILES	CACTVS	3.385	CN1CCC[C@@H]1CCc2cc(F)c(F)c(CCc3cc(C)cc(N)n3)c2
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc(nc(c1)N)CCc2cc(cc(c2F)F)CC[C@H]3CCCN3C
InChI	InChI	1.03	InChI=1S/C21H27F2N3/c1-14-10-17(25-20(24)11-14)7-6-16-12-15(13-19(22)21(16)23)5-8-18-4-3-9-26(18)2/h10-13,18H,3-9H2,1-2H3,(H2,24,25)/t18-/m1/s1
InChIKey	InChI	1.03	DWIFPRVVASXUJK-GOSISDBHSA-N

Related Resource References

Resource Name	Reference
PubChem	137530121

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.