ISDA: 9Y8N

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CTL

IUPAC Name: 2-(4-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-N-(2,4,6-trichlorophenyl)acetamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cn1cnc2cnccc21)Nc1ccccc1

InChI: InChI=1S/C14H12N4O/c19-14(17-11-4-2-1-3-5-11)9-18-10-16-12-8-15-7-6-13(12)18/h1-8,10H,9H2,(H,17,19)

InChI Key: QEIOBCWINPRBLV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H11 Cl3 N4 O

Molecular weight: 369.633

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	2-(4-methyl-1H-imidazo[4,5-c]pyridin-1-yl)-N-(2,4,6-trichlorophenyl)acetamide
OpenEye OEToolkits	3.1.0.0	2-(4-methylimidazo[4,5-c]pyridin-1-yl)-~{N}-[2,4,6-tris(chloranyl)phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Clc1cc(Cl)cc(Cl)c1NC(=O)Cn1cnc2c1ccnc2C
InChI	InChI	1.06	InChI=1S/C15H11Cl3N4O/c1-8-14-12(2-3-19-8)22(7-20-14)6-13(23)21-15-10(17)4-9(16)5-11(15)18/h2-5,7H,6H2,1H3,(H,21,23)
InChIKey	InChI	1.06	LDOFRUZYBKDIDB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nccc2n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)cnc12
SMILES	CACTVS	3.385	Cc1nccc2n(CC(=O)Nc3c(Cl)cc(Cl)cc3Cl)cnc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1c2c(ccn1)n(cn2)CC(=O)Nc3c(cc(cc3Cl)Cl)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1c2c(ccn1)n(cn2)CC(=O)Nc3c(cc(cc3Cl)Cl)Cl