6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

C41H32Cl3F3N6O5S — CID 4639811

About 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone

6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (PubChem CID 4639811) has the molecular formula C41H32Cl3F3N6O5S and a molecular weight of 884.16 g/mol. Its IUPAC name is 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

Molecular Properties

• Compound Name: 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• PubChem CID: 4639811
• Molecular Formula: C41H32Cl3F3N6O5S
• Molecular Weight: 884.16 g/mol
• Exact Mass: 882.12
• IUPAC Name: 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone
• SMILES: Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(N(C)c7nc(C(F)(F)F)ccc7Cl)C(=O)C65)C(c5ccc(O)cc5Cl)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12
• InChI: InChI=1S/C41H32Cl3F3N6O5S/c1-17-23-13-18(42)5-11-29(23)59-34(17)28-16-31(50(3)49-28)52-37(56)25-15-24-20(33(40(25,2)39(52)58)21-7-6-19(54)14-27(21)44)8-9-22-32(24)38(57)53(36(22)55)51(4)35-26(43)10-12-30(48-35)41(45,46)47/h5-8,10-14,16,22,24-25,32-33,54H,9,15H2,1-4H3
• InChIKey: HPIRVNJMVNBRBN-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 128.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.16
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The IUPAC name of 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone (CID 4639811) is 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone.

What is the SMILES notation for 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The canonical SMILES for 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is Cc1c(-c2cc(N3C(=O)C4CC5C(=CCC6C(=O)N(N(C)c7nc(C(F)(F)F)ccc7Cl)C(=O)C65)C(c5ccc(O)cc5Cl)C4(C)C3=O)n(C)n2)sc2ccc(Cl)cc12.

What is the InChIKey of 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

The InChIKey is HPIRVNJMVNBRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32Cl3F3N6O5S/c1-17-23-13-18(42)5-11-29(23)59-34(17)28-16-31(50(3)49-28)52-37(56)25-15-24-20(33(40(25,2)39(52)58)21-7-6-19(54)14-27(21)44)8-9-22-32(24)38(57)53(36(22)55)51(4)35-26(43)10-12-30(48-35)41(45,46)47/h5-8,10-14,16,22,24-25,32-33,54H,9,15H2,1-4H3.

What are the key properties of 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone?

6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone has a molecular weight of 884.16 g/mol, XLogP of 8.97, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-4-hydroxyphenyl)-8-[3-(5-chloro-3-methyl-1-benzothiophen-2-yl)-1-methylpyrazol-5-yl]-2-[[3-chloro-6-(trifluoromethyl)-2-pyridinyl]-methylamino]-6a-methyl-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-1,3,7,9-tetrone is sourced from PubChem (CID 4639811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).