622

6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine

Created:	2018-11-15
Last modified:	2019-09-18

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1 entries where 622 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	48
Chiral Atom Count	0
Bond Count	51
Aromatic Bond Count	22

2D diagram of 622

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Chemical Component Summary
Name	6-fluoro-N-[(5-fluoro-2-methoxypyridin-3-yl)methyl]-5-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
Systematic Name (OpenEye OEToolkits)	6-fluoranyl-~{N}-[(5-fluoranyl-2-methoxy-pyridin-3-yl)methyl]-5-[(5-methyl-1~{H}-pyrrolo[2,3-b]pyridin-3-yl)methyl]pyridin-2-amine
Formula	C₂₁ H₁₉ F₂ N₅ O
Molecular Weight	395.405
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1(cc2c(nc1)ncc2Cc4c(nc(NCc3c(OC)ncc(c3)F)cc4)F)C
SMILES	CACTVS	3.385	COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2
SMILES	OpenEye OEToolkits	2.0.6	Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F
Canonical SMILES	CACTVS	3.385	COc1ncc(F)cc1CNc2ccc(Cc3c[nH]c4ncc(C)cc34)c(F)n2
Canonical SMILES	OpenEye OEToolkits	2.0.6	Cc1cc2c(c[nH]c2nc1)Cc3ccc(nc3F)NCc4cc(cnc4OC)F
InChI	InChI	1.03	InChI=1S/C21H19F2N5O/c1-12-5-17-14(9-26-20(17)25-8-12)6-13-3-4-18(28-19(13)23)24-10-15-7-16(22)11-27-21(15)29-2/h3-5,7-9,11H,6,10H2,1-2H3,(H,24,28)(H,25,26)
InChIKey	InChI	1.03	NSMOZFXKTHCPTQ-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	52936034
ChEMBL	CHEMBL3639728

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.