3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

C27H23ClFN5OS — CID 100666166

About 3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide

3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (PubChem CID 100666166) has the molecular formula C27H23ClFN5OS and a molecular weight of 520.03 g/mol. Its IUPAC name is 3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• PubChem CID: 100666166
• Molecular Formula: C27H23ClFN5OS
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.13
• IUPAC Name: 3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide
• SMILES: O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1)Nc1ccccc1
• InChI: InChI=1S/C27H23ClFN5OS/c28-20-17-19(11-12-21(20)29)33-15-6-10-23(33)26-25(22-9-4-5-14-30-22)32-27(36)34(26)16-13-24(35)31-18-7-2-1-3-8-18/h1-12,14-15,17,25-26H,13,16H2,(H,31,35)(H,32,36)/t25-,26-/m0/s1
• InChIKey: BOKAMNPIILYWJK-UIOOFZCWSA-N
• XLogP: 5.67
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide (CID 100666166) is 3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide.

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

The canonical SMILES for 3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is O=C(CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cccn1-c1ccc(F)c(Cl)c1)Nc1ccccc1.

What is the InChIKey of 3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide?

The InChIKey is BOKAMNPIILYWJK-UIOOFZCWSA-N. The full InChI is InChI=1S/C27H23ClFN5OS/c28-20-17-19(11-12-21(20)29)33-15-6-10-23(33)26-25(22-9-4-5-14-30-22)32-27(36)34(26)16-13-24(35)31-18-7-2-1-3-8-18/h1-12,14-15,17,25-26H,13,16H2,(H,31,35)(H,32,36)/t25-,26-/m0/s1.

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

3-[(4R,5R)-5-[1-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide has a molecular weight of 520.03 g/mol, XLogP of 5.67, 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-(3-chloro-4-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-phenylpropanamide is sourced from PubChem (CID 100666166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).