N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C₃₁H₃₉N₅O₄S — CID 121251974

About N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121251974) has the molecular formula C₃₁H₃₉N₅O₄S and a molecular weight of 577.75 g/mol. Its IUPAC name is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121251974
• Molecular Formula: C₃₁H₃₉N₅O₄S
• Molecular Weight: 577.75 g/mol
• Exact Mass: 577.27
• IUPAC Name: N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: COc1ccc(/C=C/c2cc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CC(C)CC3(C)C)nc2C(C)(C)C)cc1
• InChI: InChI=1S/C31H39N5O4S/c1-20-18-31(5,6)36(19-20)28-24(29(37)35-41(38,39)26-10-8-9-25(32)33-26)17-22(27(34-28)30(2,3)4)14-11-21-12-15-23(40-7)16-13-21/h8-17,20H,18-19H2,1-7H3,(H2,32,33)(H,35,37)/b14-11+
• InChIKey: SSYXIIKLUWRQQV-SDNWHVSQSA-N
• XLogP: 5.28
• TPSA: 127.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.75
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The IUPAC name of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121251974) is N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

What is the SMILES notation for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The canonical SMILES for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is COc1ccc(/C=C/c2cc(C(=O)NS(=O)(=O)c3cccc(N)n3)c(N3CC(C)CC3(C)C)nc2C(C)(C)C)cc1.

What is the InChIKey of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

The InChIKey is SSYXIIKLUWRQQV-SDNWHVSQSA-N. The full InChI is InChI=1S/C31H39N5O4S/c1-20-18-31(5,6)36(19-20)28-24(29(37)35-41(38,39)26-10-8-9-25(32)33-26)17-22(27(34-28)30(2,3)4)14-11-21-12-15-23(40-7)16-13-21/h8-17,20H,18-19H2,1-7H3,(H2,32,33)(H,35,37)/b14-11+.

What are the key properties of N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide?

N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 577.75 g/mol, XLogP of 5.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6-amino-2-pyridinyl)sulfonyl]-6-tert-butyl-5-[(E)-2-(4-methoxyphenyl)ethenyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121251974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 121251974 — identifiers, structure, computed properties (public domain)

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