4RQ

N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine

Created:	2015-05-15
Last modified:	2016-05-04

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1 entries where 4RQ is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	40
Chiral Atom Count	0
Bond Count	42
Aromatic Bond Count	16

2D diagram of 4RQ

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Chemical Component Summary
Name	N-(3,5-dichlorobenzyl)-N'-(5-fluoro-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Systematic Name (OpenEye OEToolkits)	N-[[3,5-bis(chloranyl)phenyl]methyl]-N'-(5-fluoranyl-1H-imidazo[4,5-b]pyridin-2-yl)propane-1,3-diamine
Formula	C₁₆ H₁₆ Cl₂ F N₅
Molecular Weight	368.236
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(CCCNCc1cc(cc(Cl)c1)Cl)c2nc3c(n2)nc(F)cc3
SMILES	CACTVS	3.385	Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(Cl)c3)nc2n1
SMILES	OpenEye OEToolkits	1.9.2	c1cc(nc2c1[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl)F
Canonical SMILES	CACTVS	3.385	Fc1ccc2[nH]c(NCCCNCc3cc(Cl)cc(Cl)c3)nc2n1
Canonical SMILES	OpenEye OEToolkits	1.9.2	c1cc(nc2c1[nH]c(n2)NCCCNCc3cc(cc(c3)Cl)Cl)F
InChI	InChI	1.03	InChI=1S/C16H16Cl2FN5/c17-11-6-10(7-12(18)8-11)9-20-4-1-5-21-16-22-13-2-3-14(19)23-15(13)24-16/h2-3,6-8,20H,1,4-5,9H2,(H2,21,22,23,24)
InChIKey	InChI	1.03	PLEWLGWDDKXXIA-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	118988352

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