ISDA: 13MR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CUD

IUPAC Name: N-(2-fluorophenyl)pyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)c1cccnc1

InChI: InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)

InChI Key: NYQXIOZBHWFCBU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H9 F N2 O

Molecular weight: 216.211

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-(2-fluorophenyl)pyridine-3-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-(2-fluorophenyl)pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(Nc1ccccc1F)c1cccnc1
InChI	InChI	1.06	InChI=1S/C12H9FN2O/c13-10-5-1-2-6-11(10)15-12(16)9-4-3-7-14-8-9/h1-8H,(H,15,16)
InChIKey	InChI	1.06	NFDGKRRKIIFBAB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Fc1ccccc1NC(=O)c2cccnc2
SMILES	CACTVS	3.385	Fc1ccccc1NC(=O)c2cccnc2
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)NC(=O)c2cccnc2)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(c(c1)NC(=O)c2cccnc2)F

Chemical Database Mapping