ISDA: 8VI1

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1AB1

IUPAC Name: N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccc(Oc2ccnc3ccccc23)cc1)c1cccnc1

InChI: InChI=1S/C21H15N3O2/c25-21(15-4-3-12-22-14-15)24-16-7-9-17(10-8-16)26-20-11-13-23-19-6-2-1-5-18(19)20/h1-14H,(H,24,25)

InChI Key: HTUXSQQZLRCTAJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C25 H21 F2 N3 O6

Molecular weight: 497.448

Hydrogen Bond Acceptor: 8

Hydrogen Bond Donor: 2

Rotatable Bonds: 12

Heavy Atoms: 36

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	N-(3,5-difluoro-4-{[6-(2-hydroxyethoxy)-7-methoxyquinolin-4-yl]oxy}phenyl)-4-methoxypyridine-3-carboxamide
OpenEye OEToolkits	2.0.7	~{N}-[3,5-bis(fluoranyl)-4-[6-(2-hydroxyethyloxy)-7-methoxy-quinolin-4-yl]oxy-phenyl]-4-methoxy-pyridine-3-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C(Nc1cc(F)c(Oc2ccnc3cc(OC)c(OCCO)cc32)c(F)c1)c1cnccc1OC
InChI	InChI	1.06	InChI=1S/C25H21F2N3O6/c1-33-20-3-5-28-13-16(20)25(32)30-14-9-17(26)24(18(27)10-14)36-21-4-6-29-19-12-22(34-2)23(11-15(19)21)35-8-7-31/h3-6,9-13,31H,7-8H2,1-2H3,(H,30,32)
InChIKey	InChI	1.06	RKCHWRYEFHSLOC-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO
SMILES	CACTVS	3.385	COc1cc2nccc(Oc3c(F)cc(NC(=O)c4cnccc4OC)cc3F)c2cc1OCCO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccncc1C(=O)Nc2cc(c(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OCCO)F
SMILES	OpenEye OEToolkits	2.0.7	COc1ccncc1C(=O)Nc2cc(c(c(c2)F)Oc3ccnc4c3cc(c(c4)OC)OCCO)F

Chemical Database Mapping

Database	Reference ID
PubChem	168842778