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-ylpropanamide

C31H26F6N4O6S — CID 15947545

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-ylpropanamide

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-ylpropanamide (PubChem CID 15947545) has the molecular formula C31H26F6N4O6S and a molecular weight of 696.63 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-ylpropanamide.

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-ylpropanamide
• PubChem CID: 15947545
• Molecular Formula: C31H26F6N4O6S
• Molecular Weight: 696.63 g/mol
• Exact Mass: 696.15
• 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-pyridin-2-ylpropanamide
• SMILES: Cc1cc(CS(=O)(=O)NC(=O)C(C)c2ccccn2)ccc1N1Cc2c(c(OCC(F)(F)F)c3cccnc3c2OCC(F)(F)F)C1=O
• InChI: InChI=1S/C31H26F6N4O6S/c1-17-12-19(14-48(44,45)40-28(42)18(2)22-7-3-4-10-38-22)8-9-23(17)41-13-21-24(29(41)43)26(46-15-30(32,33)34)20-6-5-11-39-25(20)27(21)47-16-31(35,36)37/h3-12,18H,13-16H2,1-2H3,(H,40,42)
• InChIKey: FEMVILRHFASUNN-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 127.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	696.63
LogP ≤ 5	5.73
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-ylpropanamide?

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-ylpropanamide (CID 15947545) 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-ylpropanamide.

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-ylpropanamide?

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-ylpropanamide is Cc1cc(CS(=O)(=O)NC(=O)C(C)c2ccccn2)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-ylpropanamide?

The InChIKey is FEMVILRHFASUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F6N4O6S/c1-17-12-19(14-48(44,45)40-28(42)18(2)22-7-3-4-10-38-22)8-9-23(17)41-13-21-24(29(41)43)26(46-15-30(32,33)34)20-6-5-11-39-25(20)27(21)47-16-31(35,36)37/h3-12,18H,13-16H2,1-2H3,(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-pyridin-2-ylpropanamide?

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-ylpropanamide has a molecular weight of 696.63 g/mol, XLogP of 5.73, 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-ylpropanamide is sourced from PubChem (CID 15947545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).