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Summary Geometry Related PDB entries

4QC

Summary

Name:	3-[6-{2'-[(DIMETHYLAMINO)METHYL]BIPHENYL-4-YL}-7-OXO-3-(TRIFLUOROMETHYL)-4,5,6,7-TETRAHYDRO-1H-PYRAZOLO[3,4-C]PYRIDIN-1-YL]BENZAMIDE
Formula:	C29 H26 F3 N5 O2
Formal charge:	0
Formula weight:	533.544 Da
Component type:	NON-POLYMER

Chemical Identifiers

Program	Version	Name
ACDLabs	10.04	3-[6-{2'-[(dimethylamino)methyl]biphenyl-4-yl}-7-oxo-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl]benzamide
OpenEye OEToolkits	1.5.0	3-[6-[4-[2-(dimethylaminomethyl)phenyl]phenyl]-7-oxo-3-(trifluoromethyl)-4,5-dihydropyrazolo[5,4-c]pyridin-1-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	FC(F)(F)c1nn(c2c1CCN(C2=O)c4ccc(c3ccccc3CN(C)C)cc4)c5cc(C(=O)N)ccc5
SMILES_CANONICAL	CACTVS	3.341	CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O
SMILES	CACTVS	3.341	CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(N)=O)C3=O
SMILES_CANONICAL	OpenEye OEToolkits	1.5.0	CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(=O)N)C3=O
SMILES	OpenEye OEToolkits	1.5.0	CN(C)Cc1ccccc1c2ccc(cc2)N3CCc4c(n(nc4C(F)(F)F)c5cccc(c5)C(=O)N)C3=O
InChI	InChI	1.03	InChI=1S/C29H26F3N5O2/c1-35(2)17-20-6-3-4-9-23(20)18-10-12-21(13-11-18)36-15-14-24-25(28(36)39)37(34-26(24)29(30,31)32)22-8-5-7-19(16-22)27(33)38/h3-13,16H,14-15,17H2,1-2H3,(H2,33,38)
InChIKey	InChI	1.03	PKGPGSWPKRHPKB-UHFFFAOYSA-N

218853

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