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

C28H26FN5OS — CID 100694072

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

N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100694072) has the molecular formula C28H26FN5OS and a molecular weight of 499.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100694072
• Molecular Formula: C28H26FN5OS
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.18
• IUPAC Name: N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)n1-c1ccccc1
• InChI: InChI=1S/C28H26FN5OS/c1-19-10-15-24(34(19)22-7-3-2-4-8-22)27-26(23-9-5-6-17-30-23)32-28(36)33(27)18-16-25(35)31-21-13-11-20(29)12-14-21/h2-15,17,26-27H,16,18H2,1H3,(H,31,35)(H,32,36)/t26-,27-/m1/s1
• InChIKey: JTGBHWNKRCUEJE-KAYWLYCHSA-N
• XLogP: 5.32
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100694072) is N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)n1-c1ccccc1.

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

The InChIKey is JTGBHWNKRCUEJE-KAYWLYCHSA-N. The full InChI is InChI=1S/C28H26FN5OS/c1-19-10-15-24(34(19)22-7-3-2-4-8-22)27-26(23-9-5-6-17-30-23)32-28(36)33(27)18-16-25(35)31-21-13-11-20(29)12-14-21/h2-15,17,26-27H,16,18H2,1H3,(H,31,35)(H,32,36)/t26-,27-/m1/s1.

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

N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 499.62 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(4S,5S)-5-(5-methyl-1-phenylpyrrol-2-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100694072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).