N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C27H25FN6OS — CID 100696470

About N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100696470) has the molecular formula C27H25FN6OS and a molecular weight of 500.60 g/mol. Its IUPAC name is N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100696470
• Molecular Formula: C27H25FN6OS
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.18
• IUPAC Name: N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)n1-c1cccnc1
• InChI: InChI=1S/C27H25FN6OS/c1-18-11-12-23(34(18)19-7-6-14-29-17-19)26-25(22-10-4-5-15-30-22)32-27(36)33(26)16-13-24(35)31-21-9-3-2-8-20(21)28/h2-12,14-15,17,25-26H,13,16H2,1H3,(H,31,35)(H,32,36)/t25-,26+/m1/s1
• InChIKey: LEHWKLFYAJMRBJ-FTJBHMTQSA-N
• XLogP: 4.72
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100696470) is N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc([C@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)n1-c1cccnc1.

What is the InChIKey of N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is LEHWKLFYAJMRBJ-FTJBHMTQSA-N. The full InChI is InChI=1S/C27H25FN6OS/c1-18-11-12-23(34(18)19-7-6-14-29-17-19)26-25(22-10-4-5-15-30-22)32-27(36)33(26)16-13-24(35)31-21-9-3-2-8-20(21)28/h2-12,14-15,17,25-26H,13,16H2,1H3,(H,31,35)(H,32,36)/t25-,26+/m1/s1.

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

N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 500.60 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-fluorophenyl)-3-[(4S,5R)-5-(5-methyl-1-pyridin-3-ylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100696470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).