N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid

C27H33F3N4O6S — CID 11563382

About N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid

N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid (PubChem CID 11563382) has the molecular formula C27H33F3N4O6S and a molecular weight of 598.64 g/mol. Its IUPAC name is N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid.

Molecular Properties

• Compound Name: N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid
• PubChem CID: 11563382
• Molecular Formula: C27H33F3N4O6S
• Molecular Weight: 598.64 g/mol
• Exact Mass: 598.21
• IUPAC Name: N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid
• SMILES: CCN1CCCC1CNc1cc(C)c2cc(NC(=O)COc3ccc(OC(F)(F)F)cc3)ccc2n1.CS(=O)(=O)O
• InChI: InChI=1S/C26H29F3N4O3.CH4O3S/c1-3-33-12-4-5-19(33)15-30-24-13-17(2)22-14-18(6-11-23(22)32-24)31-25(34)16-35-20-7-9-21(10-8-20)36-26(27,28)29;1-5(2,3)4/h6-11,13-14,19H,3-5,12,15-16H2,1-2H3,(H,30,32)(H,31,34);1H3,(H,2,3,4)
• InChIKey: LDKNUNBAAZMSHW-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 130.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.64
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid?

The IUPAC name of N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid (CID 11563382) is N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid.

What is the SMILES notation for N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid?

The canonical SMILES for N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid is CCN1CCCC1CNc1cc(C)c2cc(NC(=O)COc3ccc(OC(F)(F)F)cc3)ccc2n1.CS(=O)(=O)O.

What is the InChIKey of N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid?

The InChIKey is LDKNUNBAAZMSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O3.CH4O3S/c1-3-33-12-4-5-19(33)15-30-24-13-17(2)22-14-18(6-11-23(22)32-24)31-25(34)16-35-20-7-9-21(10-8-20)36-26(27,28)29;1-5(2,3)4/h6-11,13-14,19H,3-5,12,15-16H2,1-2H3,(H,30,32)(H,31,34);1H3,(H,2,3,4).

What are the key properties of N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid?

N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid has a molecular weight of 598.64 g/mol, XLogP of 4.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1-ethylpyrrolidin-2-yl)methylamino]-4-methylquinolin-6-yl]-2-[4-(trifluoromethoxy)phenoxy]acetamide;methanesulfonic acid is sourced from PubChem (CID 11563382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).