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

C30H24F6N4O6S — CID 15947449

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-pyridin-2-ylacetamide

N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide (PubChem CID 15947449) has the molecular formula C30H24F6N4O6S and a molecular weight of 682.60 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-pyridin-2-ylacetamide.

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-pyridin-2-ylacetamide
• PubChem CID: 15947449
• Molecular Formula: C30H24F6N4O6S
• Molecular Weight: 682.60 g/mol
• Exact Mass: 682.13
• 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-pyridin-2-ylacetamide
• SMILES: Cc1cc(CS(=O)(=O)NC(=O)Cc2ccccn2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
• InChI: InChI=1S/C30H24F6N4O6S/c1-17-11-18(14-47(43,44)39-23(41)12-19-5-2-3-9-37-19)7-8-22(17)40-13-21-24(28(40)42)26(45-15-29(31,32)33)20-6-4-10-38-25(20)27(21)46-16-30(34,35)36/h2-11H,12-16H2,1H3,(H,39,41)
• InChIKey: MSEWWMGSGOLEEX-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.60
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-pyridin-2-ylacetamide?

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-pyridin-2-ylacetamide (CID 15947449) 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-pyridin-2-ylacetamide.

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-pyridin-2-ylacetamide?

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-pyridin-2-ylacetamide is Cc1cc(CS(=O)(=O)NC(=O)Cc2ccccn2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O.

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-pyridin-2-ylacetamide?

The InChIKey is MSEWWMGSGOLEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F6N4O6S/c1-17-11-18(14-47(43,44)39-23(41)12-19-5-2-3-9-37-19)7-8-22(17)40-13-21-24(28(40)42)26(45-15-29(31,32)33)20-6-4-10-38-25(20)27(21)46-16-30(34,35)36/h2-11H,12-16H2,1H3,(H,39,41).

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-pyridin-2-ylacetamide?

N-[[3-methyl-4-[6-oxo-5,9-bis(2,2,2-trifluoroethoxy)-8H-pyrrolo[3,4-g]quinolin-7-yl]phenyl]methylsulfonyl]-2-pyridin-2-ylacetamide has a molecular weight of 682.60 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-pyridin-2-ylacetamide is sourced from PubChem (CID 15947449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).