N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide

C35H32BrF6N3O8S — CID 87285119

About N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide

N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide (PubChem CID 87285119) has the molecular formula C35H32BrF6N3O8S and a molecular weight of 848.61 g/mol. Its IUPAC name is N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide
• PubChem CID: 87285119
• Molecular Formula: C35H32BrF6N3O8S
• Molecular Weight: 848.61 g/mol
• Exact Mass: 847.10
• IUPAC Name: N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide
• SMILES: COc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cc(Br)cnc34)c(C)c2)CC1
• InChI: InChI=1S/C35H32BrF6N3O8S/c1-17-11-18(14-54(48,49)45-32(47)33(9-10-33)26-22(50-2)5-4-6-23(26)51-3)7-8-20(17)28-24-25(31(44-28)53-16-35(40,41)42)27-21(12-19(36)13-43-27)30(29(24)46)52-15-34(37,38)39/h4-8,11-13,28,30-31,44H,9-10,14-16H2,1-3H3,(H,45,47)
• InChIKey: CQVFKHZMZHCVGK-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 142.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.61
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?

The IUPAC name of N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide (CID 87285119) is N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide.

What is the SMILES notation for N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?

The canonical SMILES for N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide is COc1cccc(OC)c1C1(C(=O)NS(=O)(=O)Cc2ccc(C3NC(OCC(F)(F)F)C4=C3C(=O)C(OCC(F)(F)F)c3cc(Br)cnc34)c(C)c2)CC1.

What is the InChIKey of N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?

The InChIKey is CQVFKHZMZHCVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32BrF6N3O8S/c1-17-11-18(14-54(48,49)45-32(47)33(9-10-33)26-22(50-2)5-4-6-23(26)51-3)7-8-20(17)28-24-25(31(44-28)53-16-35(40,41)42)27-21(12-19(36)13-43-27)30(29(24)46)52-15-34(37,38)39/h4-8,11-13,28,30-31,44H,9-10,14-16H2,1-3H3,(H,45,47).

What are the key properties of N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide?

N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide has a molecular weight of 848.61 g/mol, XLogP of 6.05, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-bromo-6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-5,7,8,9-tetrahydropyrrolo[3,4-h]quinolin-7-yl]-3-methylphenyl]methylsulfonyl]-1-(2,6-dimethoxyphenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 87285119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).