N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C₂₄H₂₈N₄O₄S — CID 153427230

About N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 153427230) has the molecular formula C₂₄H₂₈N₄O₄S and a molecular weight of 468.58 g/mol. Its IUPAC name is N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 153427230
• Molecular Formula: C₂₄H₂₈N₄O₄S
• Molecular Weight: 468.58 g/mol
• Exact Mass: 468.18
• IUPAC Name: N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCC3=CCC=C3)n2)C(C)(C)C1
• InChI: InChI=1S/C24H28N4O4S/c1-17-14-24(2,3)28(15-17)22-19(10-7-13-25-22)23(29)27-33(30,31)21-12-6-11-20(26-21)32-16-18-8-4-5-9-18/h4,6-13,17H,5,14-16H2,1-3H3,(H,27,29)
• InChIKey: KPTLPVUTELJJBE-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 153427230) is N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCC3=CCC=C3)n2)C(C)(C)C1.

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

The InChIKey is KPTLPVUTELJJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O4S/c1-17-14-24(2,3)28(15-17)22-19(10-7-13-25-22)23(29)27-33(30,31)21-12-6-11-20(26-21)32-16-18-8-4-5-9-18/h4,6-13,17H,5,14-16H2,1-3H3,(H,27,29).

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

N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 468.58 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(cyclopenta-1,4-dien-1-ylmethoxy)-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 153427230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 153427230 — identifiers, structure, computed properties (public domain)

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