6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

C34H24Br2Cl2F3N5O7 — CID 5054705

About 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide

6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (PubChem CID 5054705) has the molecular formula C34H24Br2Cl2F3N5O7 and a molecular weight of 902.30 g/mol. Its IUPAC name is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

Molecular Properties

• Compound Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• PubChem CID: 5054705
• Molecular Formula: C34H24Br2Cl2F3N5O7
• Molecular Weight: 902.30 g/mol
• Exact Mass: 898.94
• IUPAC Name: 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide
• SMILES: COc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)c(Br)c(Br)c1O
• InChI: InChI=1S/C34H24Br2Cl2F3N5O7/c1-53-21-10-18(24(35)25(36)26(21)47)23-15-6-7-16-22(30(50)45(28(16)48)32(42)52)17(15)9-19-29(49)46(31(51)33(19,23)12-2-4-14(37)5-3-12)44-27-20(38)8-13(11-43-27)34(39,40)41/h2-6,8,10-11,16-17,19,22-23,47H,7,9H2,1H3,(H2,42,52)(H,43,44)
• InChIKey: AUIRODAKWPUMFI-UHFFFAOYSA-N
• XLogP: 6.71
• TPSA: 172.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.30
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The IUPAC name of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide (CID 5054705) is 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide.

What is the SMILES notation for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The canonical SMILES for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is COc1cc(C2C3=CCC4C(=O)N(C(N)=O)C(=O)C4C3CC3C(=O)N(Nc4ncc(C(F)(F)F)cc4Cl)C(=O)C32c2ccc(Cl)cc2)c(Br)c(Br)c1O.

What is the InChIKey of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

The InChIKey is AUIRODAKWPUMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24Br2Cl2F3N5O7/c1-53-21-10-18(24(35)25(36)26(21)47)23-15-6-7-16-22(30(50)45(28(16)48)32(42)52)17(15)9-19-29(49)46(31(51)33(19,23)12-2-4-14(37)5-3-12)44-27-20(38)8-13(11-43-27)34(39,40)41/h2-6,8,10-11,16-17,19,22-23,47H,7,9H2,1H3,(H2,42,52)(H,43,44).

What are the key properties of 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide?

6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide has a molecular weight of 902.30 g/mol, XLogP of 6.71, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6a-(4-chlorophenyl)-8-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-6-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-1,3,7,9-tetraoxo-4,6,9a,10,10a,10b-hexahydro-3aH-isoindolo[5,6-e]isoindole-2-carboxamide is sourced from PubChem (CID 5054705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).