3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide

C33H37FN6OS — CID 133208818

About 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide

3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 133208818) has the molecular formula C33H37FN6OS and a molecular weight of 584.77 g/mol. Its IUPAC name is 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 133208818
• Molecular Formula: C33H37FN6OS
• Molecular Weight: 584.77 g/mol
• Exact Mass: 584.27
• IUPAC Name: 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• SMILES: CCN(CC)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCC(=O)Nc3ccc(F)cc3)c2C)cc1
• InChI: InChI=1S/C33H37FN6OS/c1-5-38(6-2)26-14-16-27(17-15-26)40-22(3)21-28(23(40)4)32-31(29-9-7-8-19-35-29)37-33(42)39(32)20-18-30(41)36-25-12-10-24(34)11-13-25/h7-17,19,21,31-32H,5-6,18,20H2,1-4H3,(H,36,41)(H,37,42)
• InChIKey: IGTLKEPOHADLKE-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 65.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.77
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (CID 133208818) is 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

What is the SMILES notation for 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

The canonical SMILES for 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is CCN(CC)c1ccc(-n2c(C)cc(C3C(c4ccccn4)NC(=S)N3CCC(=O)Nc3ccc(F)cc3)c2C)cc1.

What is the InChIKey of 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

The InChIKey is IGTLKEPOHADLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6OS/c1-5-38(6-2)26-14-16-27(17-15-26)40-22(3)21-28(23(40)4)32-31(29-9-7-8-19-35-29)37-33(42)39(32)20-18-30(41)36-25-12-10-24(34)11-13-25/h7-17,19,21,31-32H,5-6,18,20H2,1-4H3,(H,36,41)(H,37,42).

What are the key properties of 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 584.77 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[4-(diethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 133208818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).