ISDA: 9W0H

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EUH

IUPAC Name: 5-bromanyl-~{N}-[(1~{R})-1-[(4-chlorophenyl)amino]-2,2,3,3,3-pentakis(fluoranyl)propyl]pyridine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCNc1ccccc1)c1ccccn1

InChI: InChI=1S/C13H13N3O/c17-13(12-8-4-5-9-14-12)16-10-15-11-6-2-1-3-7-11/h1-9,15H,10H2,(H,16,17)

InChI Key: VMQZZRLNSUQPHF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H10 Br Cl F5 N3 O

Molecular weight: 458.608

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 26

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-bromanyl-~{N}-[(1~{R})-1-[(4-chlorophenyl)amino]-2,2,3,3,3-pentakis(fluoranyl)propyl]pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H10BrClF5N3O/c16-8-1-6-11(23-7-8)12(26)25-13(14(18,19)15(20,21)22)24-10-4-2-9(17)3-5-10/h1-7,13,24H,(H,25,26)/t13-/m1/s1
InChIKey	InChI	1.06	VAFCVALATAUTNV-CYBMUJFWSA-N
SMILES_CANONICAL	CACTVS	3.385	FC(F)(F)C(F)(F)[C@@H](NC(=O)c1ccc(Br)cn1)Nc2ccc(Cl)cc2
SMILES	CACTVS	3.385	FC(F)(F)C(F)(F)[CH](NC(=O)c1ccc(Br)cn1)Nc2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1N[C@@H](C(C(F)(F)F)(F)F)NC(=O)c2ccc(cn2)Br)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1NC(C(C(F)(F)F)(F)F)NC(=O)c2ccc(cn2)Br)Cl