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

C31H32FN5OS — CID 100674482

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

N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 100674482) has the molecular formula C31H32FN5OS and a molecular weight of 541.70 g/mol. Its IUPAC name is N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 100674482
• Molecular Formula: C31H32FN5OS
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.23
• IUPAC Name: N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccccc2F)c1C
• InChI: InChI=1S/C31H32FN5OS/c1-4-22-11-5-7-13-25(22)34-28(38)16-18-36-30(29(35-31(36)39)26-14-9-10-17-33-26)23-19-20(2)37(21(23)3)27-15-8-6-12-24(27)32/h5-15,17,19,29-30H,4,16,18H2,1-3H3,(H,34,38)(H,35,39)/t29-,30-/m0/s1
• InChIKey: UPLOKYWEHPUDJB-KYJUHHDHSA-N
• XLogP: 6.19
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	6.19
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-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 100674482) is N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

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

The canonical SMILES for N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is CCc1ccccc1NC(=O)CCN1C(=S)N[C@@H](c2ccccn2)[C@@H]1c1cc(C)n(-c2ccccc2F)c1C.

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

The InChIKey is UPLOKYWEHPUDJB-KYJUHHDHSA-N. The full InChI is InChI=1S/C31H32FN5OS/c1-4-22-11-5-7-13-25(22)34-28(38)16-18-36-30(29(35-31(36)39)26-14-9-10-17-33-26)23-19-20(2)37(21(23)3)27-15-8-6-12-24(27)32/h5-15,17,19,29-30H,4,16,18H2,1-3H3,(H,34,38)(H,35,39)/t29-,30-/m0/s1.

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

N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 541.70 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-ethylphenyl)-3-[(4R,5S)-5-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 100674482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).