5B4

N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxam ide

Created:	2015-08-31
Last modified:	2020-06-05

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1 entries where 5B4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	57
Chiral Atom Count	0
Bond Count	61
Aromatic Bond Count	23

2D diagram of 5B4

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Chemical Component Summary
Name	N-(2,5-difluoro-4-{[2-(1-methyl-1H-pyrazol-4-yl)pyridin-4-yl]oxy}phenyl)-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxam ide
Synonyms	ALTIRATINIB ANALOG DP-4157
Systematic Name (OpenEye OEToolkits)	N1'-[2,5-bis(fluoranyl)-4-[2-(1-methylpyrazol-4-yl)pyridin-4-yl]oxy-phenyl]-N1-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
Formula	C₂₆ H₂₀ F₃ N₅ O₃
Molecular Weight	507.464
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c3(c(Oc2cc(c1cn(C)nc1)ncc2)cc(c(c3)NC(C5(C(Nc4ccc(F)cc4)=O)CC5)=O)F)F
SMILES	CACTVS	3.385	Cn1cc(cn1)c2cc(Oc3cc(F)c(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccn2
SMILES	OpenEye OEToolkits	1.9.2	Cn1cc(cn1)c2cc(ccn2)Oc3cc(c(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F)F
Canonical SMILES	CACTVS	3.385	Cn1cc(cn1)c2cc(Oc3cc(F)c(NC(=O)C4(CC4)C(=O)Nc5ccc(F)cc5)cc3F)ccn2
Canonical SMILES	OpenEye OEToolkits	1.9.2	Cn1cc(cn1)c2cc(ccn2)Oc3cc(c(cc3F)NC(=O)C4(CC4)C(=O)Nc5ccc(cc5)F)F
InChI	InChI	1.03	InChI=1S/C26H20F3N5O3/c1-34-14-15(13-31-34)21-10-18(6-9-30-21)37-23-12-19(28)22(11-20(23)29)33-25(36)26(7-8-26)24(35)32-17-4-2-16(27)3-5-17/h2-6,9-14H,7-8H2,1H3,(H,32,35)(H,33,36)
InChIKey	InChI	1.03	YLLMKENFMVEIDG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	46208775

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