ISDA: 36JD

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DLO

IUPAC Name: ~{N}-[4-[6-cyano-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyridin-2-yl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1

InChI: InChI=1S/C18H13N3/c1-2-6-15(7-3-1)18-17(14-9-11-19-12-10-14)16-8-4-5-13-21(16)20-18/h1-13H

InChI Key: YCGONMMRAXRRDD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H14 F N5 O

Molecular weight: 371.367

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 28

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{(4M)-4-[(8S)-6-cyano-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyridin-2-yl}acetamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[6-cyano-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridin-3-yl]pyridin-2-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(=O)Nc1nccc(c1)c1c2ccc(cn2nc1c1ccc(F)cc1)C#N
InChI	InChI	1.06	InChI=1S/C21H14FN5O/c1-13(28)25-19-10-16(8-9-24-19)20-18-7-2-14(11-23)12-27(18)26-21(20)15-3-5-17(22)6-4-15/h2-10,12H,1H3,(H,24,25,28)
InChIKey	InChI	1.06	XJKYXLPLKBONDA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1cc(ccn1)c2c3ccc(cn3nc2c4ccc(F)cc4)C#N
SMILES	CACTVS	3.385	CC(=O)Nc1cc(ccn1)c2c3ccc(cn3nc2c4ccc(F)cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	CC(=O)Nc1cc(ccn1)c2c3ccc(cn3nc2c4ccc(cc4)F)C#N
SMILES	OpenEye OEToolkits	3.1.0.0	CC(=O)Nc1cc(ccn1)c2c3ccc(cn3nc2c4ccc(cc4)F)C#N