4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

C31H31FN4O3S — CID 42789144

About 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide

4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (PubChem CID 42789144) has the molecular formula C31H31FN4O3S and a molecular weight of 558.68 g/mol. Its IUPAC name is 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
• PubChem CID: 42789144
• Molecular Formula: C31H31FN4O3S
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.21
• IUPAC Name: 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide
• SMILES: COc1cccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(SC)cc4)CC3)c(C)n2-c2ccccc2F)c1
• InChI: InChI=1S/C31H31FN4O3S/c1-21-26(20-29(22-7-6-8-24(19-22)39-2)36(21)28-10-5-4-9-27(28)32)30(37)34-15-17-35(18-16-34)31(38)33-23-11-13-25(40-3)14-12-23/h4-14,19-20H,15-18H2,1-3H3,(H,33,38)
• InChIKey: LVESEOBEYHKNIB-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide (CID 42789144) is 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is COc1cccc(-c2cc(C(=O)N3CCN(C(=O)Nc4ccc(SC)cc4)CC3)c(C)n2-c2ccccc2F)c1.

What is the InChIKey of 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?

The InChIKey is LVESEOBEYHKNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN4O3S/c1-21-26(20-29(22-7-6-8-24(19-22)39-2)36(21)28-10-5-4-9-27(28)32)30(37)34-15-17-35(18-16-34)31(38)33-23-11-13-25(40-3)14-12-23/h4-14,19-20H,15-18H2,1-3H3,(H,33,38).

What are the key properties of 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide?

4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 6.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-fluorophenyl)-5-(3-methoxyphenyl)-2-methylpyrrole-3-carbonyl]-N-(4-methylsulfanylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 42789144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).