Structural Complex
Chemical ID: A1I6R
IUPAC Name: 4-[5-chloranyl-1-[2-chloranyl-6-(trifluoromethyl)phenyl]carbonyl-indazol-3-yl]-3-[[(3~{S})-1-[(2-methylpropan-2-yl)oxycarbonyl]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-/m0/s1
InChI Key: KGUOXOXEBSVVEL-IBGZPJMESA-N
Physiochemical Descriptor:
Formula: C33 H30 Cl2 F3 N3 O6
Molecular weight: 692.509
Hydrogen Bond Acceptor: 8
Hydrogen Bond Donor: 1
Rotatable Bonds: 6
Heavy Atoms: 47
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~{S})-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methoxy]benzoic acid
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.06 InChI=1S/C33H30Cl2F3N3O6/c1-32(2,3)47-31(45)40-13-5-6-18(16-40)17-46-26-14-19(30(43)44)9-11-21(26)28-22-15-20(34)10-12-25(22)41(39-28)29(42)27-23(33(36,37)38)7-4-8-24(27)35/h4,7-12,14-15,18H,5-6,13,16-17H2,1-3H3,(H,43,44)/t18-/m0/s1
InChIKey InChI 1.06 MKGRWYUFQPHJIE-SFHVURJKSA-N
SMILES_CANONICAL CACTVS 3.385 CC(C)(C)OC(=O)N1CCC[C@H](COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)C1
SMILES CACTVS 3.385 CC(C)(C)OC(=O)N1CCC[CH](COc2cc(ccc2c3nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c5ccc(Cl)cc35)C(O)=O)C1
SMILES_CANONICAL OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N1CCC[C@@H](C1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
SMILES OpenEye OEToolkits 2.0.7 CC(C)(C)OC(=O)N1CCCC(C1)COc2cc(ccc2c3c4cc(ccc4n(n3)C(=O)c5c(cccc5Cl)C(F)(F)F)Cl)C(=O)O
Feedback Form
Name
Email
Institute
Feedback