ISDA: 9R27

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JCR

IUPAC Name: 4-[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluoranyl-phenoxy]-~{N}-methyl-pyridine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)Nc1ccc(Oc2ccncc2)cc1

InChI: InChI=1S/C18H15N3O2/c22-18(20-14-4-2-1-3-5-14)21-15-6-8-16(9-7-15)23-17-10-12-19-13-11-17/h1-13H,(H2,20,21,22)

InChI Key: LWVOQAKOKIPEMY-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C21 H15 Cl F4 N4 O3

Molecular weight: 482.815

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 3

Rotatable Bonds: 6

Heavy Atoms: 33

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]-3-fluoranyl-phenoxy]-~{N}-methyl-pyridine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C21H15ClF4N4O3/c1-27-19(31)18-10-13(6-7-28-18)33-12-3-5-17(16(23)9-12)30-20(32)29-11-2-4-15(22)14(8-11)21(24,25)26/h2-10H,1H3,(H,27,31)(H2,29,30,32)
InChIKey	InChI	1.06	FNHKPVJBJVTLMP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1
SMILES	CACTVS	3.385	CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)c(F)c2)ccn1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	CNC(=O)c1cc(ccn1)Oc2ccc(c(c2)F)NC(=O)Nc3ccc(c(c3)C(F)(F)F)Cl

Chemical Database Mapping