N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

C28H26FN5OS — CID 133208842

About N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide

N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (PubChem CID 133208842) has the molecular formula C28H26FN5OS and a molecular weight of 499.62 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• PubChem CID: 133208842
• Molecular Formula: C28H26FN5OS
• Molecular Weight: 499.62 g/mol
• Exact Mass: 499.18
• IUPAC Name: N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide
• SMILES: Cc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H26FN5OS/c1-19-7-2-3-9-23(19)33-17-6-10-24(33)27-26(22-8-4-5-16-30-22)32-28(36)34(27)18-15-25(35)31-21-13-11-20(29)12-14-21/h2-14,16-17,26-27H,15,18H2,1H3,(H,31,35)(H,32,36)
• InChIKey: KBLVYTOQXMNHRA-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 62.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.62
LogP ≤ 5	5.32
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 N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The IUPAC name of N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide (CID 133208842) is N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide.

What is the SMILES notation for N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The canonical SMILES for N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is Cc1ccccc1-n1cccc1C1C(c2ccccn2)NC(=S)N1CCC(=O)Nc1ccc(F)cc1.

What is the InChIKey of N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

The InChIKey is KBLVYTOQXMNHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5OS/c1-19-7-2-3-9-23(19)33-17-6-10-24(33)27-26(22-8-4-5-16-30-22)32-28(36)34(27)18-15-25(35)31-21-13-11-20(29)12-14-21/h2-14,16-17,26-27H,15,18H2,1H3,(H,31,35)(H,32,36).

What are the key properties of N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide?

N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide has a molecular weight of 499.62 g/mol, XLogP of 5.32, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[5-[1-(2-methylphenyl)pyrrol-2-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]propanamide is sourced from PubChem (CID 133208842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).