4W4

5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile

Created:	2015-06-09
Last modified:	2015-07-01

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1 entries where 4W4 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	43
Chiral Atom Count	0
Bond Count	45
Aromatic Bond Count	11

2D diagram of 4W4

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Chemical Component Summary
Name	5-butyl-2-[(4-chloro-2-fluorobenzyl)amino]-7-oxo-4,7-dihydropyrazolo[1,5-a]pyrimidine-3-carbonitrile
Systematic Name (OpenEye OEToolkits)	5-butyl-2-[(4-chloranyl-2-fluoranyl-phenyl)methylamino]-7-oxidanylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
Formula	C₁₈ H₁₇ Cl F N₅ O
Molecular Weight	373.812
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCCCC3=CC(=O)n2nc(NCc1ccc(cc1F)Cl)c(c2N3)C#N
SMILES	CACTVS	3.385	CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1
SMILES	OpenEye OEToolkits	1.9.2	CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1
Canonical SMILES	CACTVS	3.385	CCCCC1=CC(=O)n2nc(NCc3ccc(Cl)cc3F)c(C#N)c2N1
Canonical SMILES	OpenEye OEToolkits	1.9.2	CCCCC1=CC(=O)n2c(c(c(n2)NCc3ccc(cc3F)Cl)C#N)N1
InChI	InChI	1.03	InChI=1S/C18H17ClFN5O/c1-2-3-4-13-8-16(26)25-18(23-13)14(9-21)17(24-25)22-10-11-5-6-12(19)7-15(11)20/h5-8,23H,2-4,10H2,1H3,(H,22,24)
InChIKey	InChI	1.03	MRXJYWNXFPIXSE-UHFFFAOYSA-N

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