ISDA: 9SY0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRV

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(COCc1ccccc1)Nc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)n[nH]1

InChI: InChI=1S/C25H21N5O2/c31-24(16-32-15-17-7-3-1-4-8-17)28-23-12-22(29-30-23)21-14-27-25-20(21)11-19(13-26-25)18-9-5-2-6-10-18/h1-14H,15-16H2,(H,26,27)(H2,28,29,30,31)

InChI Key: DZROSLAAOOBOCR-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-phenylmethoxy-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C26H23N5O3/c32-14-17-6-8-19(9-7-17)20-10-21-22(13-28-26(21)27-12-20)23-11-24(31-30-23)29-25(33)16-34-15-18-4-2-1-3-5-18/h1-13,32H,14-16H2,(H,27,28)(H2,29,30,31,33)
InChIKey	InChI	1.06	PHMUEFISECTKEQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(cc1)c2cnc3[nH]cc(c4cc([nH]n4)NC(=O)COCc5ccccc5)c3c2
SMILES	CACTVS	3.385	OCc1ccc(cc1)c2cnc3[nH]cc(c4cc([nH]n4)NC(=O)COCc5ccccc5)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COCC(=O)Nc2cc(n[nH]2)c3c[nH]c4c3cc(cn4)c5ccc(cc5)CO
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COCC(=O)Nc2cc(n[nH]2)c3c[nH]c4c3cc(cn4)c5ccc(cc5)CO

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