Structural Complex
Chemical ID: A1I6N
IUPAC Name: 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{R})-piperidin-3-yl]methoxy]benzoic acid
Formal Charge: 0
Type: non-polymer
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(c1ccccc1)n1nc(-c2ccccc2OC[C@@H]2CCCNC2)c2ccccc21
InChI: InChI=1S/C26H25N3O2/c30-26(20-10-2-1-3-11-20)29-23-14-6-4-12-21(23)25(28-29)22-13-5-7-15-24(22)31-18-19-9-8-16-27-17-19/h1-7,10-15,19,27H,8-9,16-18H2/t19-/m1/s1
InChI Key: KGUOXOXEBSVVEL-LJQANCHMSA-N
Physiochemical Descriptor:
Formula: C28 H22 Cl2 F3 N3 O4
Molecular weight: 592.393
Hydrogen Bond Acceptor: 7
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-[[(3~{R})-piperidin-3-yl]methoxy]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C28H22Cl2F3N3O4/c29-17-7-9-22-19(12-17)25(35-36(22)26(37)24-20(28(31,32)33)4-1-5-21(24)30)18-8-6-16(27(38)39)11-23(18)40-14-15-3-2-10-34-13-15/h1,4-9,11-12,15,34H,2-3,10,13-14H2,(H,38,39)/t15-/m1/s1
InChIKey InChI 1.06 JWPPVSRAHDQLMH-OAHLLOKOSA-N
SMILES_CANONICAL CACTVS 3.385 OC(=O)c1ccc(c(OC[C@@H]2CCCNC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES CACTVS 3.385 OC(=O)c1ccc(c(OC[CH]2CCCNC2)c1)c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OC[C@@H]5CCCNC5)C(=O)O)Cl)C(F)(F)F
SMILES OpenEye OEToolkits 2.0.7 c1cc(c(c(c1)Cl)C(=O)n2c3ccc(cc3c(n2)c4ccc(cc4OCC5CCCNC5)C(=O)O)Cl)C(F)(F)F
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