2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

C16H15BrF3N3O2 — CID 87426946

About 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (PubChem CID 87426946) has the molecular formula C16H15BrF3N3O2 and a molecular weight of 418.21 g/mol. Its IUPAC name is 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• PubChem CID: 87426946
• Molecular Formula: C16H15BrF3N3O2
• Molecular Weight: 418.21 g/mol
• Exact Mass: 417.03
• IUPAC Name: 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• SMILES: Cc1cc(C(=O)NC(C)c2ccc(OCC(F)(F)F)nc2)cc(Br)n1
• InChI: InChI=1S/C16H15BrF3N3O2/c1-9-5-12(6-13(17)22-9)15(24)23-10(2)11-3-4-14(21-7-11)25-8-16(18,19)20/h3-7,10H,8H2,1-2H3,(H,23,24)
• InChIKey: UAYPSECJVASYMA-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.21
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The IUPAC name of 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (CID 87426946) is 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The canonical SMILES for 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is Cc1cc(C(=O)NC(C)c2ccc(OCC(F)(F)F)nc2)cc(Br)n1.

What is the InChIKey of 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The InChIKey is UAYPSECJVASYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF3N3O2/c1-9-5-12(6-13(17)22-9)15(24)23-10(2)11-3-4-14(21-7-11)25-8-16(18,19)20/h3-7,10H,8H2,1-2H3,(H,23,24).

What are the key properties of 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide has a molecular weight of 418.21 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-methyl-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 87426946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).