ISDA: 9SXT

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRJ

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CN1CCCC1)Nc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)n[nH]1

InChI: InChI=1S/C22H22N6O/c29-21(14-28-8-4-5-9-28)25-20-11-19(26-27-20)18-13-24-22-17(18)10-16(12-23-22)15-6-2-1-3-7-15/h1-3,6-7,10-13H,4-5,8-9,14H2,(H,23,24)(H2,25,26,27,29)

InChI Key: ZCGAFXDSQHGAOT-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C23 H24 N6 O2

Molecular weight: 416.476

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 31

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-pyrrolidin-1-yl-ethanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C23H24N6O2/c30-14-15-3-5-16(6-4-15)17-9-18-19(12-25-23(18)24-11-17)20-10-21(28-27-20)26-22(31)13-29-7-1-2-8-29/h3-6,9-12,30H,1-2,7-8,13-14H2,(H,24,25)(H2,26,27,28,31)
InChIKey	InChI	1.06	CSNSJQHOCRTYEJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(cc1)c2cnc3[nH]cc(c4cc([nH]n4)NC(=O)CN5CCCC5)c3c2
SMILES	CACTVS	3.385	OCc1ccc(cc1)c2cnc3[nH]cc(c4cc([nH]n4)NC(=O)CN5CCCC5)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CO)c2cc3c(c[nH]c3nc2)c4cc([nH]n4)NC(=O)CN5CCCC5
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CO)c2cc3c(c[nH]c3nc2)c4cc([nH]n4)NC(=O)CN5CCCC5

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