ISDA: 9SXP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRN

IUPAC Name: ~{N}-[3-[5-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1~{H}-pyrazol-5-yl]ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=c1ccc(-c2cnc3[nH]cc(-c4cc[nH]n4)c3c2)c[nH]1

InChI: InChI=1S/C15H11N5O/c21-14-2-1-9(6-16-14)10-5-11-12(13-3-4-19-20-13)8-18-15(11)17-7-10/h1-8H,(H,16,21)(H,17,18)(H,19,20)

InChI Key: ABSSJZMDMCSLPV-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H14 N6 O2

Molecular weight: 334.332

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 25

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-[5-(6-oxidanylidene-1~{H}-pyridin-3-yl)-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1~{H}-pyrazol-5-yl]ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C17H14N6O2/c1-9(24)21-15-5-14(22-23-15)13-8-20-17-12(13)4-11(7-19-17)10-2-3-16(25)18-6-10/h2-8H,1H3,(H,18,25)(H,19,20)(H2,21,22,23,24)
InChIKey	InChI	1.06	QOWGJHJKAHOZQU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1[nH]nc(c1)c2c[nH]c3ncc(cc23)C4=CNC(=O)C=C4
SMILES	CACTVS	3.385	CC(=O)Nc1[nH]nc(c1)c2c[nH]c3ncc(cc23)C4=CNC(=O)C=C4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cc(n[nH]1)c2c[nH]c3c2cc(cn3)C4=CNC(=O)C=C4
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cc(n[nH]1)c2c[nH]c3c2cc(cn3)C4=CNC(=O)C=C4