N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide

C32H27F6N3O6S — CID 15948096

About N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide

N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide (PubChem CID 15948096) has the molecular formula C32H27F6N3O6S and a molecular weight of 695.64 g/mol. Its IUPAC name is N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide
• PubChem CID: 15948096
• Molecular Formula: C32H27F6N3O6S
• Molecular Weight: 695.64 g/mol
• Exact Mass: 695.15
• IUPAC Name: N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OCC(F)(F)F)c4cccnc4c3OCC(F)(F)F)C2=O)c(C)c1
• InChI: InChI=1S/C32H27F6N3O6S/c1-18-6-3-4-7-21(18)13-25(42)40-48(44,45)15-20-9-10-24(19(2)12-20)41-14-23-26(30(41)43)28(46-16-31(33,34)35)22-8-5-11-39-27(22)29(23)47-17-32(36,37)38/h3-12H,13-17H2,1-2H3,(H,40,42)
• InChIKey: FKYLSROAJGHCOX-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 114.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.64
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide?

The IUPAC name of N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide (CID 15948096) is N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide.

What is the SMILES notation for N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide?

The canonical SMILES for N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide is Cc1ccccc1CC(=O)NS(=O)(=O)Cc1ccc(N2Cc3c(c(OCC(F)(F)F)c4cccnc4c3OCC(F)(F)F)C2=O)c(C)c1.

What is the InChIKey of N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide?

The InChIKey is FKYLSROAJGHCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F6N3O6S/c1-18-6-3-4-7-21(18)13-25(42)40-48(44,45)15-20-9-10-24(19(2)12-20)41-14-23-26(30(41)43)28(46-16-31(33,34)35)22-8-5-11-39-27(22)29(23)47-17-32(36,37)38/h3-12H,13-17H2,1-2H3,(H,40,42).

What are the key properties of N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide?

N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide has a molecular weight of 695.64 g/mol, XLogP of 6.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-(2-methylphenyl)acetamide is sourced from PubChem (CID 15948096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).