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Summary

Name:	N-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
Formula:	C24 H23 F2 N7 O
Formal charge:	0
Formula weight:	463.483 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	N-(2,6-difluorobenzyl)-3-({[4-propyl-5-(pyrimidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}amino)benzamide
OpenEye OEToolkits	1.7.0	N-[(2,6-difluorophenyl)methyl]-3-[(4-propyl-5-pyrimidin-4-yl-1,2,4-triazol-3-yl)methylamino]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Fc1cccc(F)c1CNC(=O)c2cc(ccc2)NCc4nnc(c3ncncc3)n4CCC
SMILES_CANONICAL	CACTVS	3.370	CCCn1c(CNc2cccc(c2)C(=O)NCc3c(F)cccc3F)nnc1c4ccncn4
SMILES	CACTVS	3.370	CCCn1c(CNc2cccc(c2)C(=O)NCc3c(F)cccc3F)nnc1c4ccncn4
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	CCCn1c(nnc1c2ccncn2)CNc3cccc(c3)C(=O)NCc4c(cccc4F)F
SMILES	OpenEye OEToolkits	1.7.0	CCCn1c(nnc1c2ccncn2)CNc3cccc(c3)C(=O)NCc4c(cccc4F)F
InChI	InChI	1.03	InChI=1S/C24H23F2N7O/c1-2-11-33-22(31-32-23(33)21-9-10-27-15-30-21)14-28-17-6-3-5-16(12-17)24(34)29-13-18-19(25)7-4-8-20(18)26/h3-10,12,15,28H,2,11,13-14H2,1H3,(H,29,34)
InChIKey	InChI	1.03	VWBSMGFTNCQOMB-UHFFFAOYSA-N

223790

数据于2024-08-14公开中

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