ISDA: 9QFZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I6M

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(c1ccccc1)n1nc(-c2ccccc2NCc2ccccc2)c2ccccc21

InChI: InChI=1S/C27H21N3O/c31-27(21-13-5-2-6-14-21)30-25-18-10-8-16-23(25)26(29-30)22-15-7-9-17-24(22)28-19-20-11-3-1-4-12-20/h1-18,28H,19H2

InChI Key: VAYMFEUXCFJOGW-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C29 H18 Cl2 F3 N3 O3

Molecular weight: 584.373

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 2

Rotatable Bonds: 6

Heavy Atoms: 40

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C29H18Cl2F3N3O3/c30-18-10-12-24-20(14-18)26(36-37(24)27(38)25-21(29(32,33)34)7-4-8-22(25)31)19-11-9-17(28(39)40)13-23(19)35-15-16-5-2-1-3-6-16/h1-14,35H,15H2,(H,39,40)
InChIKey	InChI	1.06	WTUZIHBJMQDDTA-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(c(NCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES	CACTVS	3.385	OC(=O)c1ccc(c(NCc2ccccc2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O