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Summary Geometry Related PDB entries

V0D

Summary

Name:	7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
Formula:	C20 H23 F N4
Formal charge:	0
Formula weight:	338.422 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine
OpenEye OEToolkits	2.0.7	7-(azepan-1-yl)-5-ethyl-3-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C1N(CCCCC1)c4n2c(c(cn2)c3ccc(cc3)F)nc(c4)CC
InChI	InChI	1.03	InChI=1S/C20H23FN4/c1-2-17-13-19(24-11-5-3-4-6-12-24)25-20(23-17)18(14-22-25)15-7-9-16(21)10-8-15/h7-10,13-14H,2-6,11-12H2,1H3
InChIKey	InChI	1.03	BQIPJVLJUIILIA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
SMILES	CACTVS	3.385	CCc1cc(N2CCCCCC2)n3ncc(c4ccc(F)cc4)c3n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4
SMILES	OpenEye OEToolkits	2.0.7	CCc1cc(n2c(n1)c(cn2)c3ccc(cc3)F)N4CCCCCC4

222415

數據於2024-07-10公開中

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