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

C29H27ClFN5OS — CID 100689908

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

3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 100689908) has the molecular formula C29H27ClFN5OS and a molecular weight of 548.09 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 100689908
• Molecular Formula: C29H27ClFN5OS
• Molecular Weight: 548.09 g/mol
• Exact Mass: 547.16
• IUPAC Name: 3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• SMILES: Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(Cl)cc1
• InChI: InChI=1S/C29H27ClFN5OS/c1-18-17-24(19(2)36(18)23-12-6-20(30)7-13-23)28-27(25-5-3-4-15-32-25)34-29(38)35(28)16-14-26(37)33-22-10-8-21(31)9-11-22/h3-13,15,17,27-28H,14,16H2,1-2H3,(H,33,37)(H,34,38)/t27-,28-/m1/s1
• InChIKey: IDXMLSTXVSLABT-VSGBNLITSA-N
• XLogP: 6.28
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.09
LogP ≤ 5	6.28
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 3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (CID 100689908) is 3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is Cc1cc([C@@H]2[C@@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-c1ccc(Cl)cc1.

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

The InChIKey is IDXMLSTXVSLABT-VSGBNLITSA-N. The full InChI is InChI=1S/C29H27ClFN5OS/c1-18-17-24(19(2)36(18)23-12-6-20(30)7-13-23)28-27(25-5-3-4-15-32-25)34-29(38)35(28)16-14-26(37)33-22-10-8-21(31)9-11-22/h3-13,15,17,27-28H,14,16H2,1-2H3,(H,33,37)(H,34,38)/t27-,28-/m1/s1.

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

3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 548.09 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 100689908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).