ISDA: 9SXY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRT

IUPAC Name: ~{N}-[3-(5-phenyl-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: c1ccc(-c2cnc3[nH]cc(-c4cc[nH]n4)c3c2)cc1

InChI: InChI=1S/C16H12N4/c1-2-4-11(5-3-1)12-8-13-14(15-6-7-19-20-15)10-18-16(13)17-9-12/h1-10H,(H,17,18)(H,19,20)

InChI Key: KYBMAUCZTRRGNN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H15 N5 O

Molecular weight: 317.345

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 4

Heavy Atoms: 24

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-(5-phenyl-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/C18H15N5O/c1-11(24)21-17-8-16(22-23-17)15-10-20-18-14(15)7-13(9-19-18)12-5-3-2-4-6-12/h2-10H,1H3,(H,19,20)(H2,21,22,23,24)
InChIKey	InChI	1.06	FEIBCLYJAJFZFF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(=O)Nc1[nH]nc(c1)c2c[nH]c3ncc(cc23)c4ccccc4
SMILES	CACTVS	3.385	CC(=O)Nc1[nH]nc(c1)c2c[nH]c3ncc(cc23)c4ccccc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cc(n[nH]1)c2c[nH]c3c2cc(cn3)c4ccccc4
SMILES	OpenEye OEToolkits	2.0.7	CC(=O)Nc1cc(n[nH]1)c2c[nH]c3c2cc(cn3)c4ccccc4