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XYI

Summary

Name:	5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-{(3M,5P)-3-(1-methyl-1H-pyrazol-4-yl)-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}ethyl]benzamide
Formula:	C30 H38 N6 O2
Formal charge:	0
Formula weight:	514.662 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	5-[2-(dimethylamino)ethoxy]-2-methyl-N-[(1R)-1-{(3M,5P)-3-(1-methyl-1H-pyrazol-4-yl)-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]phenyl}ethyl]benzamide
OpenEye OEToolkits	2.0.7	5-[2-(dimethylamino)ethoxy]-2-methyl-~{N}-[(1~{R})-1-[3-(1-methylpyrazol-4-yl)-5-(1-propan-2-ylpyrazol-4-yl)phenyl]ethyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)n1cc(cn1)c1cc(cc(c1)c1cn(C)nc1)C(C)NC(=O)c1cc(OCCN(C)C)ccc1C
InChI	InChI	1.06	InChI=1S/C30H38N6O2/c1-20(2)36-19-27(17-32-36)25-13-23(12-24(14-25)26-16-31-35(7)18-26)22(4)33-30(37)29-15-28(9-8-21(29)3)38-11-10-34(5)6/h8-9,12-20,22H,10-11H2,1-7H3,(H,33,37)
InChIKey	InChI	1.06	LTEWJTZEESPYMK-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)n1cc(cn1)c2cc(cc(c2)c3cnn(C)c3)[C@@H](C)NC(=O)c4cc(OCCN(C)C)ccc4C
SMILES	CACTVS	3.385	CC(C)n1cc(cn1)c2cc(cc(c2)c3cnn(C)c3)[CH](C)NC(=O)c4cc(OCCN(C)C)ccc4C
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)N[C@H](C)c2cc(cc(c2)c3cnn(c3)C(C)C)c4cnn(c4)C)OCCN(C)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1ccc(cc1C(=O)NC(C)c2cc(cc(c2)c3cnn(c3)C(C)C)c4cnn(c4)C)OCCN(C)C

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PDB entries from 2024-11-13

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