ISDA: 9SUH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQL

IUPAC Name: 3-(4-fluorophenyl)-6-pyrrol-1-yl-pyridine-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccc(-n3cccc3)nc2)cc1

InChI: InChI=1S/C15H12N2/c1-2-6-13(7-3-1)14-8-9-15(16-12-14)17-10-4-5-11-17/h1-12H

InChI Key: GPFRQQNZNSBLLD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H11 F N2 O2

Molecular weight: 282.269

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(4-fluorophenyl)-6-pyrrol-1-yl-pyridine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H11FN2O2/c17-12-5-3-11(4-6-12)13-7-8-14(18-15(13)16(20)21)19-9-1-2-10-19/h1-10H,(H,20,21)
InChIKey	InChI	1.06	MHXYWACDSIHDMB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1nc(ccc1c2ccc(F)cc2)n3cccc3
SMILES	CACTVS	3.385	OC(=O)c1nc(ccc1c2ccc(F)cc2)n3cccc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccn(c1)c2ccc(c(n2)C(=O)O)c3ccc(cc3)F
SMILES	OpenEye OEToolkits	2.0.7	c1ccn(c1)c2ccc(c(n2)C(=O)O)c3ccc(cc3)F