6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide

C25H26F9N3O2 — CID 50938739

About 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide

6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide (PubChem CID 50938739) has the molecular formula C25H26F9N3O2 and a molecular weight of 571.48 g/mol. Its IUPAC name is 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide
• PubChem CID: 50938739
• Molecular Formula: C25H26F9N3O2
• Molecular Weight: 571.48 g/mol
• Exact Mass: 571.19
• IUPAC Name: 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide
• SMILES: CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CNC(=O)C(C)(C)C)nc1
• InChI: InChI=1S/C25H26F9N3O2/c1-6-14-10-16(22(26,24(29,30)31)23(27,28)25(32,33)34)9-13(2)18(14)37-19(38)15-7-8-17(35-11-15)12-36-20(39)21(3,4)5/h7-11H,6,12H2,1-5H3,(H,36,39)(H,37,38)
• InChIKey: XDCRRAACJBADIT-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.48
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide (CID 50938739) is 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide is CCc1cc(C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)cc(C)c1NC(=O)c1ccc(CNC(=O)C(C)(C)C)nc1.

What is the InChIKey of 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide?

The InChIKey is XDCRRAACJBADIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F9N3O2/c1-6-14-10-16(22(26,24(29,30)31)23(27,28)25(32,33)34)9-13(2)18(14)37-19(38)15-7-8-17(35-11-15)12-36-20(39)21(3,4)5/h7-11H,6,12H2,1-5H3,(H,36,39)(H,37,38).

What are the key properties of 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide?

6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide has a molecular weight of 571.48 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,2-dimethylpropanoylamino)methyl]-N-[2-ethyl-6-methyl-4-(1,1,1,2,3,3,4,4,4-nonafluorobutan-2-yl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 50938739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).