ISDA: 9QG0

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I6U

IUPAC Name: 5-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-6-phenylmethoxy-pyridine-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)n1nc(-c2cccnc2OCc2ccccc2)c2ccccc21

InChI: InChI=1S/C26H19N3O2/c30-26(20-12-5-2-6-13-20)29-23-16-8-7-14-21(23)24(28-29)22-15-9-17-27-25(22)31-18-19-10-3-1-4-11-19/h1-17H,18H2

InChI Key: ZRSOVDWIMSEDDJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C28 H16 Cl2 F3 N3 O4

Molecular weight: 586.346

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-6-phenylmethoxy-pyridine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C28H16Cl2F3N3O4/c29-16-9-12-22-18(13-16)24(35-36(22)26(37)23-19(28(31,32)33)7-4-8-20(23)30)17-10-11-21(27(38)39)34-25(17)40-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,38,39)
InChIKey	InChI	1.06	ICINDMUXSMKYSA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(c(OCc2ccccc2)n1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES	CACTVS	3.385	OC(=O)c1ccc(c(OCc2ccccc2)n1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2c(ccc(n2)C(=O)O)c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2c(ccc(n2)C(=O)O)c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl