KFK

1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

Created:	2017-01-12
Last modified:	2018-02-14

Find Related PDB Entry
2 entries where KFK is found as a standalone ligand

Find related ligands:

Similar Ligands (Stereospecific) Similar Ligands (including Stereoisomers) Similar Ligands (Quick Screen) Similar Ligands (Substructure Stereospecific) Similar Ligands (Substructure including Stereoisomers)

Chemical Details
Formal Charge	0
Atom Count	62
Chiral Atom Count	0
Bond Count	65
Aromatic Bond Count	21

2D diagram of KFK

Toggle Hydrogen Toggle Labels

Chemical Component Summary
Name	1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Systematic Name (OpenEye OEToolkits)	1-[5-[3,4-bis(fluoranyl)-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-N,N-dimethyl-methanamine
Formula	C₂₅ H₂₉ F₂ N₅ O
Molecular Weight	453.527
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1c(F)c(c(cc1)c3ccc2c(c(nn2C)CN(C)C)c3)OCCc4c(C)nn(C)c4C
SMILES	CACTVS	3.385	CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C
SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c(c3)c(nn4C)CN(C)C
Canonical SMILES	CACTVS	3.385	CN(C)Cc1nn(C)c2ccc(cc12)c3ccc(F)c(F)c3OCCc4c(C)nn(C)c4C
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1c(c(n(n1)C)C)CCOc2c(ccc(c2F)F)c3ccc4c(c3)c(nn4C)CN(C)C
InChI	InChI	1.03	InChI=1S/C25H29F2N5O/c1-15-18(16(2)31(5)28-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23-20(13-17)22(14-30(3)4)29-32(23)6/h7-10,13H,11-12,14H2,1-6H3
InChIKey	InChI	1.03	SOXNKJCQBRQUMS-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	132274735

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.