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Summary Geometry Related PDB entries

9M8

Summary

Name:	1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine
Formula:	C25 H30 F N5 O
Formal charge:	0
Formula weight:	435.537 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
OpenEye OEToolkits	2.0.6	1-[5-[3-fluoranyl-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-indazol-3-yl]-~{N},~{N}-dimethyl-methanamine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.03	InChI=1S/C25H30FN5O/c1-16-19(17(2)30(5)27-16)12-13-32-25-20(8-7-9-22(25)26)18-10-11-24-21(14-18)23(15-29(3)4)28-31(24)6/h7-11,14H,12-13,15H2,1-6H3
InChIKey	InChI	1.03	FFXNXGVLQXOGME-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CN(C)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C
SMILES	CACTVS	3.385	CN(C)Cc1nn(C)c2ccc(cc12)c3cccc(F)c3OCCc4c(C)nn(C)c4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.6	Cc1c(c(n(n1)C)C)CCOc2c(cccc2F)c3ccc4c(c3)c(nn4C)CN(C)C
SMILES	OpenEye OEToolkits	2.0.6	Cc1c(c(n(n1)C)C)CCOc2c(cccc2F)c3ccc4c(c3)c(nn4C)CN(C)C

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