4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C₂₄H₂₄F₃N₅O₃S — CID 153427257

About 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 153427257) has the molecular formula C₂₄H₂₄F₃N₅O₃S and a molecular weight of 519.55 g/mol. Its IUPAC name is 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 153427257
• Molecular Formula: C₂₄H₂₄F₃N₅O₃S
• Molecular Weight: 519.55 g/mol
• Exact Mass: 519.16
• IUPAC Name: 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CN(c2nccc(S(=O)(=O)c3cccc(Nc4cc(F)c(F)cc4F)n3)c2C(N)=O)C(C)(C)C1
• InChI: InChI=1S/C24H24F3N5O3S/c1-13-11-24(2,3)32(12-13)23-21(22(28)33)18(7-8-29-23)36(34,35)20-6-4-5-19(31-20)30-17-10-15(26)14(25)9-16(17)27/h4-10,13H,11-12H2,1-3H3,(H2,28,33)(H,30,31)
• InChIKey: WXWYLIXVSQDXLR-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 118.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.55
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 153427257) is 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2nccc(S(=O)(=O)c3cccc(Nc4cc(F)c(F)cc4F)n3)c2C(N)=O)C(C)(C)C1.

What is the InChIKey of 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is WXWYLIXVSQDXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O3S/c1-13-11-24(2,3)32(12-13)23-21(22(28)33)18(7-8-29-23)36(34,35)20-6-4-5-19(31-20)30-17-10-15(26)14(25)9-16(17)27/h4-10,13H,11-12H2,1-3H3,(H2,28,33)(H,30,31).

What are the key properties of 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 519.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-(2,4,5-trifluoroanilino)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 153427257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153427257 — identifiers, structure, computed properties (public domain)

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