3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

C30H37FN6O2S — CID 133208951

About 3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 133208951) has the molecular formula C30H37FN6O2S and a molecular weight of 564.73 g/mol. Its IUPAC name is 3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• PubChem CID: 133208951
• Molecular Formula: C30H37FN6O2S
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.27
• IUPAC Name: 3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1CCCN1CCOCC1
• InChI: InChI=1S/C30H37FN6O2S/c1-21-20-23(22(2)36(21)14-7-13-35-16-18-39-19-17-35)29-28(26-10-5-6-12-32-26)34-30(40)37(29)15-11-27(38)33-25-9-4-3-8-24(25)31/h3-6,8-10,12,20,28-29H,7,11,13-19H2,1-2H3,(H,33,38)(H,34,40)
• InChIKey: ARNKPENYPSYJFI-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 133208951) is 3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1CCCN1CCOCC1.

What is the InChIKey of 3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The InChIKey is ARNKPENYPSYJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37FN6O2S/c1-21-20-23(22(2)36(21)14-7-13-35-16-18-39-19-17-35)29-28(26-10-5-6-12-32-26)34-30(40)37(29)15-11-27(38)33-25-9-4-3-8-24(25)31/h3-6,8-10,12,20,28-29H,7,11,13-19H2,1-2H3,(H,33,38)(H,34,40).

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

3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 564.73 g/mol, XLogP of 4.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2,5-dimethyl-1-(3-morpholin-4-ylpropyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 133208951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).