ISDA: 36JE

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DLP

IUPAC Name: ~{N}-[4-[2-(4-fluorophenyl)-6-methyl-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 H17 F N4 O

Molecular weight: 360.384

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 27

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-{(4M)-4-[(8S)-2-(4-fluorophenyl)-6-methylpyrazolo[1,5-a]pyridin-3-yl]pyridin-2-yl}acetamide
OpenEye OEToolkits	3.1.0.0	~{N}-[4-[2-(4-fluorophenyl)-6-methyl-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(C)cn2nc1c1ccc(F)cc1
InChI	InChI	1.06	InChI=1S/C21H17FN4O/c1-13-3-8-18-20(16-9-10-23-19(11-16)24-14(2)27)21(25-26(18)12-13)15-4-6-17(22)7-5-15/h3-12H,1-2H3,(H,23,24,27)
InChIKey	InChI	1.06	BSGJSFRMNDKRFT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1cc(ccn1)c2c3ccc(C)cn3nc2c4ccc(F)cc4
SMILES	CACTVS	3.385	CC(=O)Nc1cc(ccn1)c2c3ccc(C)cn3nc2c4ccc(F)cc4
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c(nn2c1)c3ccc(cc3)F)c4ccnc(c4)NC(=O)C
SMILES	OpenEye OEToolkits	3.1.0.0	Cc1ccc2c(c(nn2c1)c3ccc(cc3)F)c4ccnc(c4)NC(=O)C