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Summary Geometry Related PDB entries

A1AIG

Summary

Name:	4-[(propan-2-yl)oxy]-N-{(4M)-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinolin-8-yl}benzamide
Formula:	C24 H21 F3 N4 O2
Formal charge:	0
Formula weight:	454.444 Da
Component type:	non-polymer

Chemical Identifiers

Program	Version	Name
ACDLabs	12.01	4-[(propan-2-yl)oxy]-N-{(4M)-4-[1-(2,2,2-trifluoroethyl)-1H-pyrazol-4-yl]quinolin-8-yl}benzamide
OpenEye OEToolkits	2.0.7	4-propan-2-yloxy-~{N}-[4-[1-[2,2,2-tris(fluoranyl)ethyl]pyrazol-4-yl]quinolin-8-yl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)(F)Cn1cc(cn1)c1ccnc2c1cccc2NC(=O)c1ccc(OC(C)C)cc1
InChI	InChI	1.06	InChI=1S/C24H21F3N4O2/c1-15(2)33-18-8-6-16(7-9-18)23(32)30-21-5-3-4-20-19(10-11-28-22(20)21)17-12-29-31(13-17)14-24(25,26)27/h3-13,15H,14H2,1-2H3,(H,30,32)
InChIKey	InChI	1.06	BYJFUIUIQRINQL-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4cnn(CC(F)(F)F)c4
SMILES	CACTVS	3.385	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c(ccnc23)c4cnn(CC(F)(F)F)c4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4cnn(c4)CC(F)(F)F
SMILES	OpenEye OEToolkits	2.0.7	CC(C)Oc1ccc(cc1)C(=O)Nc2cccc3c2nccc3c4cnn(c4)CC(F)(F)F

247947

PDB entries from 2026-01-21

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