ISDA: 9SXR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRL

IUPAC Name: ~{N}-[3-[5-[4-(hydroxymethyl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1~{H}-pyrazol-5-yl]-2-(2-methoxyphenyl)ethanamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Cc1ccccc1)Nc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)n[nH]1

InChI: InChI=1S/C24H19N5O/c30-23(11-16-7-3-1-4-8-16)27-22-13-21(28-29-22)20-15-26-24-19(20)12-18(14-25-24)17-9-5-2-6-10-17/h1-10,12-15H,11H2,(H,25,26)(H2,27,28,29,30)

InChI Key: JMWJMTJQAKHIRG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C26 H23 N5 O3

Molecular weight: 453.493

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 9

Heavy Atoms: 34

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	~{N}-[3-[5-[4-(hydroxymethyl)phenyl]-1~{H}-pyrrolo[2,3-b]pyridin-3-yl]-1~{H}-pyrazol-5-yl]-2-(2-methoxyphenyl)ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H23N5O3/c1-34-23-5-3-2-4-18(23)11-25(33)29-24-12-22(30-31-24)21-14-28-26-20(21)10-19(13-27-26)17-8-6-16(15-32)7-9-17/h2-10,12-14,32H,11,15H2,1H3,(H,27,28)(H2,29,30,31,33)
InChIKey	InChI	1.06	FPOOXFMJMSKQBN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1CC(=O)Nc2[nH]nc(c2)c3c[nH]c4ncc(cc34)c5ccc(CO)cc5
SMILES	CACTVS	3.385	COc1ccccc1CC(=O)Nc2[nH]nc(c2)c3c[nH]c4ncc(cc34)c5ccc(CO)cc5
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccccc1CC(=O)Nc2cc(n[nH]2)c3c[nH]c4c3cc(cn4)c5ccc(cc5)CO
SMILES	OpenEye OEToolkits	2.0.7	COc1ccccc1CC(=O)Nc2cc(n[nH]2)c3c[nH]c4c3cc(cn4)c5ccc(cc5)CO

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