(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

C27H24BrFN4S — CID 100500587

About (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione

(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (PubChem CID 100500587) has the molecular formula C27H24BrFN4S and a molecular weight of 535.49 g/mol. Its IUPAC name is (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

Molecular Properties

• Compound Name: (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• PubChem CID: 100500587
• Molecular Formula: C27H24BrFN4S
• Molecular Weight: 535.49 g/mol
• Exact Mass: 534.09
• IUPAC Name: (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione
• SMILES: Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Br)c3)c2C)ccc1F
• InChI: InChI=1S/C27H24BrFN4S/c1-16-13-21(10-11-23(16)29)33-26(25(31-27(33)34)24-9-4-5-12-30-24)22-14-17(2)32(18(22)3)20-8-6-7-19(28)15-20/h4-15,25-26H,1-3H3,(H,31,34)/t25-,26+/m0/s1
• InChIKey: SFUSZGFSBZHVAZ-IZZNHLLZSA-N
• XLogP: 6.88
• TPSA: 33.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	6.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The IUPAC name of (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione (CID 100500587) is (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione.

What is the SMILES notation for (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The canonical SMILES for (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is Cc1cc(N2C(=S)N[C@@H](c3ccccn3)[C@H]2c2cc(C)n(-c3cccc(Br)c3)c2C)ccc1F.

What is the InChIKey of (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

The InChIKey is SFUSZGFSBZHVAZ-IZZNHLLZSA-N. The full InChI is InChI=1S/C27H24BrFN4S/c1-16-13-21(10-11-23(16)29)33-26(25(31-27(33)34)24-9-4-5-12-30-24)22-14-17(2)32(18(22)3)20-8-6-7-19(28)15-20/h4-15,25-26H,1-3H3,(H,31,34)/t25-,26+/m0/s1.

What are the key properties of (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione?

(4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione has a molecular weight of 535.49 g/mol, XLogP of 6.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-5-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]-1-(4-fluoro-3-methylphenyl)-4-pyridin-2-ylimidazolidine-2-thione is sourced from PubChem (CID 100500587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).