ISDA: 9I6Z

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I0W

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CNc2c(-c3ccccc3)nc3ccccn23)cc1

InChI: InChI=1S/C20H17N3/c1-3-9-16(10-4-1)15-21-20-19(17-11-5-2-6-12-17)22-18-13-7-8-14-23(18)20/h1-14,21H,15H2

InChI Key: NXQKFTRZNVHVFG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C22 H18 Cl F N4 O

Molecular weight: 408.856

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 29

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C22H18ClFN4O/c23-13-20(29)26-17-10-8-15(9-11-17)21-22(28-12-4-3-7-19(28)27-21)25-14-16-5-1-2-6-18(16)24/h1-12,25H,13-14H2,(H,26,29)
InChIKey	InChI	1.06	AGZOSCGRRVJCEP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccccc1CNc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4
SMILES	CACTVS	3.385	Fc1ccccc1CNc2n3ccccc3nc2c4ccc(NC(=O)CCl)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(c(c1)CNc2c(nc3n2cccc3)c4ccc(cc4)NC(=O)CCl)F