1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide

C22H24F2N2OS — CID 3466776

About 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide

1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide (PubChem CID 3466776) has the molecular formula C22H24F2N2OS and a molecular weight of 402.51 g/mol. Its IUPAC name is 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide.

Molecular Properties

• Compound Name: 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide
• PubChem CID: 3466776
• Molecular Formula: C22H24F2N2OS
• Molecular Weight: 402.51 g/mol
• Exact Mass: 402.16
• IUPAC Name: 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide
• SMILES: CCCCCc1c(-c2ccsc2)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1
• InChI: InChI=1S/C22H24F2N2OS/c1-3-4-5-6-19-21(16-9-10-28-13-16)20(22(25)27)14(2)26(19)12-15-7-8-17(23)18(24)11-15/h7-11,13H,3-6,12H2,1-2H3,(H2,25,27)
• InChIKey: KXNAGIBUURAYMT-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 48.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.51
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide?

The IUPAC name of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide (CID 3466776) is 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide.

What is the SMILES notation for 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide?

The canonical SMILES for 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide is CCCCCc1c(-c2ccsc2)c(C(N)=O)c(C)n1Cc1ccc(F)c(F)c1.

What is the InChIKey of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide?

The InChIKey is KXNAGIBUURAYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2OS/c1-3-4-5-6-19-21(16-9-10-28-13-16)20(22(25)27)14(2)26(19)12-15-7-8-17(23)18(24)11-15/h7-11,13H,3-6,12H2,1-2H3,(H2,25,27).

What are the key properties of 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide?

1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide has a molecular weight of 402.51 g/mol, XLogP of 5.68, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3,4-difluorophenyl)methyl]-2-methyl-5-pentyl-4-thiophen-3-ylpyrrole-3-carboxamide is sourced from PubChem (CID 3466776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).