N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

C28H26FN5O2S — CID 100582423

About N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide

N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (PubChem CID 100582423) has the molecular formula C28H26FN5O2S and a molecular weight of 515.61 g/mol. Its IUPAC name is N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• PubChem CID: 100582423
• Molecular Formula: C28H26FN5O2S
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.18
• IUPAC Name: N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide
• SMILES: COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1C
• InChI: InChI=1S/C28H26FN5O2S/c1-18-16-19(12-13-21(18)31-25(35)17-36-2)34-27(26(32-28(34)37)22-9-5-6-14-30-22)24-11-7-15-33(24)23-10-4-3-8-20(23)29/h3-16,26-27H,17H2,1-2H3,(H,31,35)(H,32,37)/t26-,27-/m0/s1
• InChIKey: ADKHHFXTAZCPAE-SVBPBHIXSA-N
• XLogP: 5.08
• TPSA: 71.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide (CID 100582423) is N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide.

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

The canonical SMILES for N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is COCC(=O)Nc1ccc(N2C(=S)N[C@@H](c3ccccn3)[C@@H]2c2cccn2-c2ccccc2F)cc1C.

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

The InChIKey is ADKHHFXTAZCPAE-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H26FN5O2S/c1-18-16-19(12-13-21(18)31-25(35)17-36-2)34-27(26(32-28(34)37)22-9-5-6-14-30-22)24-11-7-15-33(24)23-10-4-3-8-20(23)29/h3-16,26-27H,17H2,1-2H3,(H,31,35)(H,32,37)/t26-,27-/m0/s1.

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

N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide has a molecular weight of 515.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4R,5R)-5-[1-(2-fluorophenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-2-methylphenyl]-2-methoxyacetamide is sourced from PubChem (CID 100582423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).