ISDA: 9SXS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRK

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1ccccc1)Nc1cc(-c2c[nH]c3ncc(-c4ccccc4)cc23)n[nH]1

InChI: InChI=1S/C25H21N5O/c31-24(12-11-17-7-3-1-4-8-17)28-23-14-22(29-30-23)21-16-27-25-20(21)13-19(15-26-25)18-9-5-2-6-10-18/h1-10,13-16H,11-12H2,(H,26,27)(H2,28,29,30,31)

InChI Key: HMDBUHKEGMGSNJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C27 H25 N5 O3

Molecular weight: 467.519

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 10

Heavy Atoms: 35

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]-3-(4-methoxyphenyl)propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C27H25N5O3/c1-35-21-9-4-17(5-10-21)6-11-26(34)30-25-13-24(31-32-25)23-15-29-27-22(23)12-20(14-28-27)19-7-2-18(16-33)3-8-19/h2-5,7-10,12-15,33H,6,11,16H2,1H3,(H,28,29)(H2,30,31,32,34)
InChIKey	InChI	1.06	PSRIQYQYIRSPNP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccc(CCC(=O)Nc2[nH]nc(c2)c3c[nH]c4ncc(cc34)c5ccc(CO)cc5)cc1
SMILES	CACTVS	3.385	COc1ccc(CCC(=O)Nc2[nH]nc(c2)c3c[nH]c4ncc(cc34)c5ccc(CO)cc5)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CCC(=O)Nc2cc(n[nH]2)c3c[nH]c4c3cc(cn4)c5ccc(cc5)CO
SMILES	OpenEye OEToolkits	2.0.7	COc1ccc(cc1)CCC(=O)Nc2cc(n[nH]2)c3c[nH]c4c3cc(cn4)c5ccc(cc5)CO

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