3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide

C30H29ClFN5OS — CID 133208753

About 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide

3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 133208753) has the molecular formula C30H29ClFN5OS and a molecular weight of 562.11 g/mol. Its IUPAC name is 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 133208753
• Molecular Formula: C30H29ClFN5OS
• Molecular Weight: 562.11 g/mol
• Exact Mass: 561.18
• IUPAC Name: 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• SMILES: Cc1c(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n(-c2cccc(Cl)c2)c1C
• InChI: InChI=1S/C30H29ClFN5OS/c1-18-19(2)37(24-8-6-7-21(31)17-24)20(3)27(18)29-28(25-9-4-5-15-33-25)35-30(39)36(29)16-14-26(38)34-23-12-10-22(32)11-13-23/h4-13,15,17,28-29H,14,16H2,1-3H3,(H,34,38)(H,35,39)
• InChIKey: JKHSAOHTJHLENG-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.11
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (CID 133208753) is 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is Cc1c(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n(-c2cccc(Cl)c2)c1C.

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

The InChIKey is JKHSAOHTJHLENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5OS/c1-18-19(2)37(24-8-6-7-21(31)17-24)20(3)27(18)29-28(25-9-4-5-15-33-25)35-30(39)36(29)16-14-26(38)34-23-12-10-22(32)11-13-23/h4-13,15,17,28-29H,14,16H2,1-3H3,(H,34,38)(H,35,39).

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

3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 562.11 g/mol, XLogP of 6.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-(3-chlorophenyl)-2,4,5-trimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 133208753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).