ISDA: 38GO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DY2

IUPAC Name: (1M)-1-(1-oxo-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)pyridin-4-yl]-1H-pyrazole-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccncc1)c1cnn(-c2cccc3c(=O)[nH]ccc23)c1

InChI: InChI=1S/C18H13N5O2/c24-17(22-13-4-7-19-8-5-13)12-10-21-23(11-12)16-3-1-2-15-14(16)6-9-20-18(15)25/h1-11H,(H,20,25)(H,19,22,24)

InChI Key: AZHFLRMAFVVSGD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H11 F6 N5 O2

Molecular weight: 467.324

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1M)-1-(1-oxo-1,2-dihydroisoquinolin-5-yl)-5-(trifluoromethyl)-N-[2-(trifluoromethyl)pyridin-4-yl]-1H-pyrazole-4-carboxamide
OpenEye OEToolkits	3.1.0.0	1-(1-oxidanylidene-2~{H}-isoquinolin-5-yl)-5-(trifluoromethyl)-~{N}-[2-(trifluoromethyl)pyridin-4-yl]pyrazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	FC(F)(F)c1nccc(c1)NC(=O)c1cnn(c2cccc3c2C=CNC3=O)c1C(F)(F)F
InChI	InChI	1.06	InChI=1S/C20H11F6N5O2/c21-19(22,23)15-8-10(4-6-27-15)30-18(33)13-9-29-31(16(13)20(24,25)26)14-3-1-2-12-11(14)5-7-28-17(12)32/h1-9H,(H,28,32)(H,27,30,33)
InChIKey	InChI	1.06	APWRZPQBPCAXFP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)c1cc(NC(=O)c2cnn(c3cccc4C(=O)NC=Cc34)c2C(F)(F)F)ccn1
SMILES	CACTVS	3.385	FC(F)(F)c1cc(NC(=O)c2cnn(c3cccc4C(=O)NC=Cc34)c2C(F)(F)F)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)n3c(c(cn3)C(=O)Nc4ccnc(c4)C(F)(F)F)C(F)(F)F)C=CNC2=O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc2c(c(c1)n3c(c(cn3)C(=O)Nc4ccnc(c4)C(F)(F)F)C(F)(F)F)C=CNC2=O