3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid

C26H35F3N4O4 — CID 70874268

About 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid

3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid (PubChem CID 70874268) has the molecular formula C26H35F3N4O4 and a molecular weight of 524.58 g/mol. Its IUPAC name is 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid.

Molecular Properties

• Compound Name: 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid
• PubChem CID: 70874268
• Molecular Formula: C26H35F3N4O4
• Molecular Weight: 524.58 g/mol
• Exact Mass: 524.26
• IUPAC Name: 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid
• SMILES: CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C(F)(F)F)cc(N(CC)C2CN(C)C2)c1C.O=CO
• InChI: InChI=1S/C25H33F3N4O2.CH2O2/c1-6-8-17-9-15(3)30-24(34)21(17)12-29-23(33)20-10-18(25(26,27)28)11-22(16(20)4)32(7-2)19-13-31(5)14-19;2-1-3/h9-11,19H,6-8,12-14H2,1-5H3,(H,29,33)(H,30,34);1H,(H,2,3)
• InChIKey: MWADJXLUBFBWAR-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 105.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.58
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid?

The IUPAC name of 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid (CID 70874268) is 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid.

What is the SMILES notation for 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid?

The canonical SMILES for 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid is CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(C(F)(F)F)cc(N(CC)C2CN(C)C2)c1C.O=CO.

What is the InChIKey of 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid?

The InChIKey is MWADJXLUBFBWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33F3N4O2.CH2O2/c1-6-8-17-9-15(3)30-24(34)21(17)12-29-23(33)20-10-18(25(26,27)28)11-22(16(20)4)32(7-2)19-13-31(5)14-19;2-1-3/h9-11,19H,6-8,12-14H2,1-5H3,(H,29,33)(H,30,34);1H,(H,2,3).

What are the key properties of 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid?

3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid has a molecular weight of 524.58 g/mol, XLogP of 3.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[ethyl-(1-methylazetidin-3-yl)amino]-2-methyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-(trifluoromethyl)benzamide;formic acid is sourced from PubChem (CID 70874268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).