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

C₂₆H₂₈FN₅O₃S — CID 121252221

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

N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121252221) has the molecular formula C₂₆H₂₈FN₅O₃S and a molecular weight of 509.61 g/mol. Its IUPAC name is N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121252221
• Molecular Formula: C₂₆H₂₈FN₅O₃S
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.19
• IUPAC Name: N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3Cc4ccc(F)cc4C3)n2)C(C)(C)C1
• InChI: InChI=1S/C26H28FN5O3S/c1-17-13-26(2,3)32(14-17)24-21(6-5-11-28-24)25(33)30-36(34,35)23-8-4-7-22(29-23)31-15-18-9-10-20(27)12-19(18)16-31/h4-12,17H,13-16H2,1-3H3,(H,30,33)
• InChIKey: ZGQSNAHFAJSXJU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121252221) is N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(N3Cc4ccc(F)cc4C3)n2)C(C)(C)C1.

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

The InChIKey is ZGQSNAHFAJSXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O3S/c1-17-13-26(2,3)32(14-17)24-21(6-5-11-28-24)25(33)30-36(34,35)23-8-4-7-22(29-23)31-15-18-9-10-20(27)12-19(18)16-31/h4-12,17H,13-16H2,1-3H3,(H,30,33).

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

N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 509.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121252221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121252221 — identifiers, structure, computed properties (public domain)

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