N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C29H33F4N5O4 — CID 138541893

About N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138541893) has the molecular formula C29H33F4N5O4 and a molecular weight of 591.61 g/mol. Its IUPAC name is N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 138541893
• Molecular Formula: C29H33F4N5O4
• Molecular Weight: 591.61 g/mol
• Exact Mass: 591.25
• IUPAC Name: N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: COCCOc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)(F)F)c(N3CC(C)N(C)C(C)C3)cc2F)cn1
• InChI: InChI=1S/C29H33F4N5O4/c1-17-14-38(15-18(2)37(17)4)25-12-23(30)20(19-6-7-26(34-13-19)42-9-8-41-5)10-24(25)35-28(40)21-16-36(3)27(39)11-22(21)29(31,32)33/h6-7,10-13,16-18H,8-9,14-15H2,1-5H3,(H,35,40)
• InChIKey: QZBGZIATYPDSKW-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.61
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The IUPAC name of N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138541893) is N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The canonical SMILES for N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is COCCOc1ccc(-c2cc(NC(=O)c3cn(C)c(=O)cc3C(F)(F)F)c(N3CC(C)N(C)C(C)C3)cc2F)cn1.

What is the InChIKey of N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is QZBGZIATYPDSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N5O4/c1-17-14-38(15-18(2)37(17)4)25-12-23(30)20(19-6-7-26(34-13-19)42-9-8-41-5)10-24(25)35-28(40)21-16-36(3)27(39)11-22(21)29(31,32)33/h6-7,10-13,16-18H,8-9,14-15H2,1-5H3,(H,35,40).

What are the key properties of N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 591.61 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-[6-(2-methoxyethoxy)-3-pyridinyl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138541893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).