ISDA: 15AJ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DU3

IUPAC Name: N-[(1S)-1-(4-bromophenyl)-3-hydroxypropyl]-1H-imidazo[4,5-c]pyridine-7-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)c1cncc2nc[nH]c12

InChI: InChI=1S/C14H12N4O/c19-14(16-6-10-4-2-1-3-5-10)11-7-15-8-12-13(11)18-9-17-12/h1-5,7-9H,6H2,(H,16,19)(H,17,18)

InChI Key: NQPTXRRYMZHLJG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H15 Br N4 O2

Molecular weight: 375.220

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 5

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	N-[(1S)-1-(4-bromophenyl)-3-hydroxypropyl]-1H-imidazo[4,5-c]pyridine-7-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[(1~{S})-1-(4-bromophenyl)-3-oxidanyl-propyl]-1~{H}-imidazo[4,5-c]pyridine-7-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Brc1ccc(cc1)C(CCO)NC(=O)c1cncc2nc[NH]c12
InChI	InChI	1.06	InChI=1S/C16H15BrN4O2/c17-11-3-1-10(2-4-11)13(5-6-22)21-16(23)12-7-18-8-14-15(12)20-9-19-14/h1-4,7-9,13,22H,5-6H2,(H,19,20)(H,21,23)/t13-/m0/s1
InChIKey	InChI	1.06	GNBDVSDEISTZFF-ZDUSSCGKSA-N
SMILES_CANONICAL	CACTVS	3.385	OCC[C@H](NC(=O)c1cncc2nc[nH]c12)c3ccc(Br)cc3
SMILES	CACTVS	3.385	OCC[CH](NC(=O)c1cncc2nc[nH]c12)c3ccc(Br)cc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1[C@H](CCO)NC(=O)c2cncc3c2[nH]cn3)Br
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(CCO)NC(=O)c2cncc3c2[nH]cn3)Br