ISDA: 9SXO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JRO

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2cnc3[nH]cc(-c4cc[nH]n4)c3c2)cc1

InChI: InChI=1S/C16H12N4/c1-2-4-11(5-3-1)12-8-13-14(15-6-7-19-20-15)10-18-16(13)17-9-12/h1-10H,(H,17,18)(H,19,20)

InChI Key: KYBMAUCZTRRGNN-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H17 N5 O3 S

Molecular weight: 383.424

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 7

Heavy Atoms: 27

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]methanesulfonamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H17N5O3S/c1-27(25,26)23-17-7-16(21-22-17)15-9-20-18-14(15)6-13(8-19-18)12-4-2-11(10-24)3-5-12/h2-9,24H,10H2,1H3,(H,19,20)(H2,21,22,23)
InChIKey	InChI	1.06	XSWYPCPSSNBGIV-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	C[S](=O)(=O)Nc1[nH]nc(c1)c2c[nH]c3ncc(cc23)c4ccc(CO)cc4
SMILES	CACTVS	3.385	C[S](=O)(=O)Nc1[nH]nc(c1)c2c[nH]c3ncc(cc23)c4ccc(CO)cc4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1cc(n[nH]1)c2c[nH]c3c2cc(cn3)c4ccc(cc4)CO
SMILES	OpenEye OEToolkits	2.0.7	CS(=O)(=O)Nc1cc(n[nH]1)c2c[nH]c3c2cc(cn3)c4ccc(cc4)CO