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Summary Geometry Related PDB entries

A1BWG

Summary

Name:	(3P,8S)-3-(2,3-difluoro-4-methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
Formula:	C16 H12 F5 N3 O
Formal charge:	0
Formula weight:	357.278 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	14.52	(3P,8S)-3-(2,3-difluoro-4-methoxyphenyl)-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine
OpenEye OEToolkits	3.1.0.0	3-[2,3-bis(fluoranyl)-4-methoxy-phenyl]-2,5-dimethyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1cc(C)nc2c(c(C)nn12)c1ccc(OC)c(F)c1F
InChI	InChI	1.06	InChI=1S/C16H12F5N3O/c1-7-6-11(16(19,20)21)24-15(22-7)12(8(2)23-24)9-4-5-10(25-3)14(18)13(9)17/h4-6H,1-3H3
InChIKey	InChI	1.06	NYBZCKAQIIPSDS-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(c(F)c1F)c2c(C)nn3c(cc(C)nc23)C(F)(F)F
SMILES	CACTVS	3.385	COc1ccc(c(F)c1F)c2c(C)nn3c(cc(C)nc23)C(F)(F)F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3F)F)OC)C(F)(F)F
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1cc(n2c(n1)c(c(n2)C)c3ccc(c(c3F)F)OC)C(F)(F)F

259351

PDB entries from 2026-09-09

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