ISDA: 9I6X

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I0U

IUPAC Name: 2-chloranyl-~{N}-[4-[6-chloranyl-3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2c(-c3ccccc3)nc3ccccn23)cc1

InChI: InChI=1S/C19H15N3/c1-3-9-15(10-4-1)18-19(20-16-11-5-2-6-12-16)22-14-8-7-13-17(22)21-18/h1-14,20H

InChI Key: PJEVDMAWKDAPSN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H19 Cl2 F N4 O

Molecular weight: 457.328

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 7

Heavy Atoms: 31

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-chloranyl-~{N}-[4-[6-chloranyl-3-[(2,6-dimethylphenyl)amino]imidazo[1,2-a]pyridin-2-yl]-3-fluoranyl-phenyl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H19Cl2FN4O/c1-13-4-3-5-14(2)21(13)29-23-22(28-19-9-6-15(25)12-30(19)23)17-8-7-16(10-18(17)26)27-20(31)11-24/h3-10,12,29H,11H2,1-2H3,(H,27,31)
InChIKey	InChI	1.06	MAGAZRXIBIDHLQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1cccc(C)c1Nc2n3cc(Cl)ccc3nc2c4ccc(NC(=O)CCl)cc4F
SMILES	CACTVS	3.385	Cc1cccc(C)c1Nc2n3cc(Cl)ccc3nc2c4ccc(NC(=O)CCl)cc4F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1cccc(c1Nc2c(nc3n2cc(cc3)Cl)c4ccc(cc4F)NC(=O)CCl)C
SMILES	OpenEye OEToolkits	2.0.7	Cc1cccc(c1Nc2c(nc3n2cc(cc3)Cl)c4ccc(cc4F)NC(=O)CCl)C