ISDA: 9SXQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRM

IUPAC Name: 2-(4-fluorophenyl)-~{N}-[3-[5-[4-(hydroxymethyl)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: 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: C25 H20 F N5 O2

Molecular weight: 441.457

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(4-fluorophenyl)-~{N}-[3-[5-[4-(hydroxymethyl)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/C25H20FN5O2/c26-19-7-3-15(4-8-19)9-24(33)29-23-11-22(30-31-23)21-13-28-25-20(21)10-18(12-27-25)17-5-1-16(14-32)2-6-17/h1-8,10-13,32H,9,14H2,(H,27,28)(H2,29,30,31,33)
InChIKey	InChI	1.06	PGEXTEKNOMUCNF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OCc1ccc(cc1)c2cnc3[nH]cc(c4cc([nH]n4)NC(=O)Cc5ccc(F)cc5)c3c2
SMILES	CACTVS	3.385	OCc1ccc(cc1)c2cnc3[nH]cc(c4cc([nH]n4)NC(=O)Cc5ccc(F)cc5)c3c2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)Nc2cc(n[nH]2)c3c[nH]c4c3cc(cn4)c5ccc(cc5)CO)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)Nc2cc(n[nH]2)c3c[nH]c4c3cc(cn4)c5ccc(cc5)CO)F

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