ISDA: 9W0L

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUD

IUPAC Name: ~{N}-[(~{R})-(5-bromanylpyridin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluoranyl-benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(N[C@H](c1ccccc1)c1ccccn1)c1ccccc1

InChI: InChI=1S/C19H16N2O/c22-19(16-11-5-2-6-12-16)21-18(15-9-3-1-4-10-15)17-13-7-8-14-20-17/h1-14,18H,(H,21,22)/t18-/m1/s1

InChI Key: DHSVDZCKVFBUEM-GOSISDBHSA-N

Physiochemical Descriptor:

Formula: C20 H11 Br Cl2 F N3 O

Molecular weight: 479.129

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[(~{R})-(5-bromanylpyridin-2-yl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluoranyl-benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C20H11BrCl2FN3O/c21-14-4-6-18(26-10-14)19(11-3-5-15(22)16(23)7-11)27-20(28)12-1-2-13(9-25)17(24)8-12/h1-8,10,19H,(H,27,28)/t19-/m1/s1
InChIKey	InChI	1.06	XTEYPDFMLGCQTR-LJQANCHMSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1cc(ccc1C#N)C(=O)N[C@H](c2ccc(Cl)c(Cl)c2)c3ccc(Br)cn3
SMILES	CACTVS	3.385	Fc1cc(ccc1C#N)C(=O)N[CH](c2ccc(Cl)c(Cl)c2)c3ccc(Br)cn3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1[C@H](c2ccc(cn2)Br)NC(=O)c3ccc(c(c3)F)C#N)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1C(c2ccc(cn2)Br)NC(=O)c3ccc(c(c3)F)C#N)Cl)Cl

Chemical Database Mapping