ISDA: 15RP

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PRG

IUPAC Name: (4R)-N-{2-[(1R,2R)-2-hydroxycyclohexyl]ethyl}[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCC1CCCCC1)c1cccc2ncnn12

InChI: InChI=1S/C15H20N4O/c20-15(16-10-9-12-5-2-1-3-6-12)13-7-4-8-14-17-11-18-19(13)14/h4,7-8,11-12H,1-3,5-6,9-10H2,(H,16,20)

InChI Key: KLIHPZVCSKBGAC-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H20 N4 O2

Molecular weight: 288.345

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(4R)-N-{2-[(1R,2R)-2-hydroxycyclohexyl]ethyl}[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide
OpenEye OEToolkits	3.1.0.0	~{N}-[2-[(1~{R},2~{R})-2-oxidanylcyclohexyl]ethyl]-[1,2,4]triazolo[1,5-a]pyridine-5-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OC1CCCCC1CCNC(=O)c1cccc2ncnn12
InChI	InChI	1.06	InChI=1S/C15H20N4O2/c20-13-6-2-1-4-11(13)8-9-16-15(21)12-5-3-7-14-17-10-18-19(12)14/h3,5,7,10-11,13,20H,1-2,4,6,8-9H2,(H,16,21)/t11-,13-/m1/s1
InChIKey	InChI	1.06	JZRIFNLDYBQRSU-DGCLKSJQSA-N
SMILES_CANONICAL	CACTVS	3.385	O[C@@H]1CCCC[C@@H]1CCNC(=O)c2cccc3ncnn23
SMILES	CACTVS	3.385	O[CH]1CCCC[CH]1CCNC(=O)c2cccc3ncnn23
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(n2c(c1)ncn2)C(=O)NCC[C@H]3CCCC[C@H]3O
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(n2c(c1)ncn2)C(=O)NCCC3CCCCC3O