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

C29H26Cl2FN5OS — CID 100698237

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

3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 100698237) has the molecular formula C29H26Cl2FN5OS and a molecular weight of 582.53 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• PubChem CID: 100698237
• Molecular Formula: C29H26Cl2FN5OS
• Molecular Weight: 582.53 g/mol
• Exact Mass: 581.12
• IUPAC Name: 3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• SMILES: Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1-c1cccc(Cl)c1Cl
• InChI: InChI=1S/C29H26Cl2FN5OS/c1-17-16-19(18(2)37(17)24-12-7-8-20(30)26(24)31)28-27(23-11-5-6-14-33-23)35-29(39)36(28)15-13-25(38)34-22-10-4-3-9-21(22)32/h3-12,14,16,27-28H,13,15H2,1-2H3,(H,34,38)(H,35,39)/t27-,28+/m0/s1
• InChIKey: XYTUQJBGGHBICL-WUFINQPMSA-N
• XLogP: 6.94
• 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	582.53
LogP ≤ 5	6.94
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-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The IUPAC name of 3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 100698237) is 3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is Cc1cc([C@@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1-c1cccc(Cl)c1Cl.

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

The InChIKey is XYTUQJBGGHBICL-WUFINQPMSA-N. The full InChI is InChI=1S/C29H26Cl2FN5OS/c1-17-16-19(18(2)37(17)24-12-7-8-20(30)26(24)31)28-27(23-11-5-6-14-33-23)35-29(39)36(28)15-13-25(38)34-22-10-4-3-9-21(22)32/h3-12,14,16,27-28H,13,15H2,1-2H3,(H,34,38)(H,35,39)/t27-,28+/m0/s1.

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

3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 582.53 g/mol, XLogP of 6.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5R)-5-[1-(2,3-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 100698237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).