ISDA: 9QG3

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I6T

IUPAC Name: 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-2-fluoranyl-3-phenylmethoxy-benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)n1nc(-c2ccccc2OCc2ccccc2)c2ccccc21

InChI: InChI=1S/C27H20N2O2/c30-27(21-13-5-2-6-14-21)29-24-17-9-7-15-22(24)26(28-29)23-16-8-10-18-25(23)31-19-20-11-3-1-4-12-20/h1-18H,19H2

InChI Key: DGDSNKYFJUTBSW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H16 Cl2 F4 N2 O4

Molecular weight: 603.348

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 1

Rotatable Bonds: 6

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-2-fluoranyl-3-phenylmethoxy-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H16Cl2F4N2O4/c30-16-9-12-22-19(13-16)25(36-37(22)27(38)23-20(29(33,34)35)7-4-8-21(23)31)18-11-10-17(28(39)40)24(32)26(18)41-14-15-5-2-1-3-6-15/h1-13H,14H2,(H,39,40)
InChIKey	InChI	1.06	HVUVQLNDRAOGAI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1F)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES	CACTVS	3.385	OC(=O)c1ccc(c(OCc2ccccc2)c1F)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)COc2c(ccc(c2F)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(c2F)C(=O)O)c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl