2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium

C24H29F3N5O4+ — CID 170605819

About 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium

2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium (PubChem CID 170605819) has the molecular formula C24H29F3N5O4+ and a molecular weight of 508.52 g/mol. Its IUPAC name is 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium.

Molecular Properties

• Compound Name: 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium
• PubChem CID: 170605819
• Molecular Formula: C24H29F3N5O4+
• Molecular Weight: 508.52 g/mol
• Exact Mass: 508.22
• IUPAC Name: 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium
• SMILES: C[N+](C)(CF)CCOCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1
• InChI: InChI=1S/C24H28F3N5O4/c1-32(2,16-25)7-8-35-9-10-36-18-3-4-21-20(11-18)19(5-6-29-21)23(34)30-14-22(33)31-15-24(26,27)12-17(31)13-28/h3-6,11,17H,7-10,12,14-16H2,1-2H3/p+1/t17-/m0/s1
• InChIKey: JFQBVASXLICNPC-KRWDZBQOSA-O
• XLogP: 2.12
• TPSA: 104.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.52
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium?

The IUPAC name of 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium (CID 170605819) is 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium.

What is the SMILES notation for 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium?

The canonical SMILES for 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium is C[N+](C)(CF)CCOCCOc1ccc2nccc(C(=O)NCC(=O)N3CC(F)(F)C[C@H]3C#N)c2c1.

What is the InChIKey of 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium?

The InChIKey is JFQBVASXLICNPC-KRWDZBQOSA-O. The full InChI is InChI=1S/C24H28F3N5O4/c1-32(2,16-25)7-8-35-9-10-36-18-3-4-21-20(11-18)19(5-6-29-21)23(34)30-14-22(33)31-15-24(26,27)12-17(31)13-28/h3-6,11,17H,7-10,12,14-16H2,1-2H3/p+1/t17-/m0/s1.

What are the key properties of 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium?

2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium has a molecular weight of 508.52 g/mol, XLogP of 2.12, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[[2-[(2S)-2-cyano-4,4-difluoropyrrolidin-1-yl]-2-oxoethyl]carbamoyl]quinolin-6-yl]oxyethoxy]ethyl-(fluoromethyl)-dimethylazanium is sourced from PubChem (CID 170605819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).