ISDA: 36JC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DLN

IUPAC Name: (3M,8S)-3-(2-aminopyridin-4-yl)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridine-6-carbonitrile

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: C19 H12 F N5

Molecular weight: 329.330

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(3M,8S)-3-(2-aminopyridin-4-yl)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridine-6-carbonitrile
OpenEye OEToolkits	3.1.0.0	3-(2-azanylpyridin-4-yl)-2-(4-fluorophenyl)pyrazolo[1,5-a]pyridine-6-carbonitrile

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Nc1nccc(c1)c1c2ccc(cn2nc1c1ccc(F)cc1)C#N
InChI	InChI	1.06	InChI=1S/C19H12FN5/c20-15-4-2-13(3-5-15)19-18(14-7-8-23-17(22)9-14)16-6-1-12(10-21)11-25(16)24-19/h1-9,11H,(H2,22,23)
InChIKey	InChI	1.06	FIQVEJZXZHTWSA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1cc(ccn1)c2c3ccc(cn3nc2c4ccc(F)cc4)C#N
SMILES	CACTVS	3.385	Nc1cc(ccn1)c2c3ccc(cn3nc2c4ccc(F)cc4)C#N
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1c2c(c3ccc(cn3n2)C#N)c4ccnc(c4)N)F
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1c2c(c3ccc(cn3n2)C#N)c4ccnc(c4)N)F