ISDA: 7M0W

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QOA

IUPAC Name: N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Nc2cccnc2)cc1

InChI: InChI=1S/C11H10N2/c1-2-5-10(6-3-1)13-11-7-4-8-12-9-11/h1-9,13H

InChI Key: JNYYORRROUFDBG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H15 F I N3 O3

Molecular weight: 431.201

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 8

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-[(2S)-2,3-dihydroxypropyl]-3-[(2-fluoro-4-iodophenyl)amino]pyridine-4-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[(2~{S})-2,3-bis(oxidanyl)propyl]-3-[(2-fluoranyl-4-iodanyl-phenyl)amino]pyridine-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c2(Nc1ccc(cc1F)I)c(C(=O)NCC(O)CO)ccnc2
InChI	InChI	1.03	InChI=1S/C15H15FIN3O3/c16-12-5-9(17)1-2-13(12)20-14-7-18-4-3-11(14)15(23)19-6-10(22)8-21/h1-5,7,10,20-22H,6,8H2,(H,19,23)/t10-/m0/s1
InChIKey	InChI	1.03	VIUAUNHCRHHYNE-JTQLQIEISA-N
SMILES_CANONICAL	CACTVS	3.385	OC[C@@H](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
SMILES	CACTVS	3.385	OC[CH](O)CNC(=O)c1ccncc1Nc2ccc(I)cc2F
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(cc1I)F)Nc2cnccc2C(=O)NC[C@@H](CO)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(cc1I)F)Nc2cnccc2C(=O)NCC(CO)O

Chemical Database Mapping