N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

C29H31N5O4S — CID 121253382

About N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide

N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (PubChem CID 121253382) has the molecular formula C29H31N5O4S and a molecular weight of 545.67 g/mol. Its IUPAC name is N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• PubChem CID: 121253382
• Molecular Formula: C29H31N5O4S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.21
• IUPAC Name: N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide
• SMILES: CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCc3cccc(-n4cccc4)c3)n2)C(C)(C)C1
• InChI: InChI=1S/C29H31N5O4S/c1-21-18-29(2,3)34(19-21)27-24(11-8-14-30-27)28(35)32-39(36,37)26-13-7-12-25(31-26)38-20-22-9-6-10-23(17-22)33-15-4-5-16-33/h4-17,21H,18-20H2,1-3H3,(H,32,35)
• InChIKey: LAQSGHQZERBINX-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide (CID 121253382) is N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is CC1CN(c2ncccc2C(=O)NS(=O)(=O)c2cccc(OCc3cccc(-n4cccc4)c3)n2)C(C)(C)C1.

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

The InChIKey is LAQSGHQZERBINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S/c1-21-18-29(2,3)34(19-21)27-24(11-8-14-30-27)28(35)32-39(36,37)26-13-7-12-25(31-26)38-20-22-9-6-10-23(17-22)33-15-4-5-16-33/h4-17,21H,18-20H2,1-3H3,(H,32,35).

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

N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide has a molecular weight of 545.67 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[(3-pyrrol-1-ylphenyl)methoxy]-2-pyridinyl]sulfonyl]-2-(2,2,4-trimethylpyrrolidin-1-yl)pyridine-3-carboxamide is sourced from PubChem (CID 121253382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).