ISDA: 9YXS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CZG

IUPAC Name: 3-(4-chloro-2-fluorobenzamido)pyrazine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1cnccn1)c1ccccc1

InChI: InChI=1S/C11H9N3O/c15-11(9-4-2-1-3-5-9)14-10-8-12-6-7-13-10/h1-8H,(H,13,14,15)

InChI Key: NGSNKNGDGXSICN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H8 Cl F N4 O2

Molecular weight: 294.669

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-(4-chloro-2-fluorobenzamido)pyrazine-2-carboxamide
OpenEye OEToolkits	3.1.0.0	3-[(4-chloranyl-2-fluoranyl-phenyl)carbonylamino]pyrazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1nccnc1C(N)=O)c1ccc(Cl)cc1F
InChI	InChI	1.06	InChI=1S/C12H8ClFN4O2/c13-6-1-2-7(8(14)5-6)12(20)18-11-9(10(15)19)16-3-4-17-11/h1-5H,(H2,15,19)(H,17,18,20)
InChIKey	InChI	1.06	OHYZRSXNAKNSMQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1nccnc1NC(=O)c2ccc(Cl)cc2F
SMILES	CACTVS	3.385	NC(=O)c1nccnc1NC(=O)c2ccc(Cl)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1Cl)F)C(=O)Nc2c(nccn2)C(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(c(cc1Cl)F)C(=O)Nc2c(nccn2)C(=O)N