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

C29H27BrFN5OS — CID 100697714

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

3-[(4S,5S)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 100697714) has the molecular formula C29H27BrFN5OS and a molecular weight of 592.54 g/mol. Its IUPAC name is 3-[(4S,5S)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5S)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• PubChem CID: 100697714
• Molecular Formula: C29H27BrFN5OS
• Molecular Weight: 592.54 g/mol
• Exact Mass: 591.11
• IUPAC Name: 3-[(4S,5S)-5-[1-(3-bromophenyl)-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(Br)c1
• InChI: InChI=1S/C29H27BrFN5OS/c1-18-16-22(19(2)36(18)21-9-7-8-20(30)17-21)28-27(25-12-5-6-14-32-25)34-29(38)35(28)15-13-26(37)33-24-11-4-3-10-23(24)31/h3-12,14,16-17,27-28H,13,15H2,1-2H3,(H,33,37)(H,34,38)/t27-,28+/m1/s1
• InChIKey: YDSSSBVRHVYIPA-IZLXSDGUSA-N
• XLogP: 6.39
• 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	592.54
LogP ≤ 5	6.39
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,5S)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The IUPAC name of 3-[(4S,5S)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 100697714) is 3-[(4S,5S)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5S)-5-[1-(3-bromophenyl)-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(Br)c1.

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

The InChIKey is YDSSSBVRHVYIPA-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H27BrFN5OS/c1-18-16-22(19(2)36(18)21-9-7-8-20(30)17-21)28-27(25-12-5-6-14-32-25)34-29(38)35(28)15-13-26(37)33-24-11-4-3-10-23(24)31/h3-12,14,16-17,27-28H,13,15H2,1-2H3,(H,33,37)(H,34,38)/t27-,28+/m1/s1.

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

3-[(4S,5S)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 592.54 g/mol, XLogP of 6.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5S)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 100697714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).