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

C29H28FN5O2S — CID 100592689

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

N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (PubChem CID 100592689) has the molecular formula C29H28FN5O2S and a molecular weight of 529.64 g/mol. Its IUPAC name is N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

Molecular Properties

• Compound Name: N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• PubChem CID: 100592689
• Molecular Formula: C29H28FN5O2S
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.19
• IUPAC Name: N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide
• SMILES: COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(F)c3)c2C)cc1NC(C)=O
• InChI: InChI=1S/C29H28FN5O2S/c1-17-14-23(18(2)34(17)21-9-7-8-20(30)15-21)28-27(24-10-5-6-13-31-24)33-29(38)35(28)22-11-12-26(37-4)25(16-22)32-19(3)36/h5-16,27-28H,1-4H3,(H,32,36)(H,33,38)/t27-,28+/m1/s1
• InChIKey: CMIFUKXPJCWJKY-IZLXSDGUSA-N
• XLogP: 5.77
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide?

The IUPAC name of N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide (CID 100592689) is N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide.

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

The canonical SMILES for N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is COc1ccc(N2C(=S)N[C@H](c3ccccn3)[C@@H]2c2cc(C)n(-c3cccc(F)c3)c2C)cc1NC(C)=O.

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

The InChIKey is CMIFUKXPJCWJKY-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H28FN5O2S/c1-17-14-23(18(2)34(17)21-9-7-8-20(30)15-21)28-27(24-10-5-6-13-31-24)33-29(38)35(28)22-11-12-26(37-4)25(16-22)32-19(3)36/h5-16,27-28H,1-4H3,(H,32,36)(H,33,38)/t27-,28+/m1/s1.

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

N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide has a molecular weight of 529.64 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4S,5S)-5-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methoxyphenyl]acetamide is sourced from PubChem (CID 100592689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).