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

C28H27FN6OS — CID 100687972

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

3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 100687972) has the molecular formula C28H27FN6OS and a molecular weight of 514.63 g/mol. Its IUPAC name is 3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 100687972
• Molecular Formula: C28H27FN6OS
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.20
• IUPAC Name: 3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• SMILES: Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-c1cccnc1
• InChI: InChI=1S/C28H27FN6OS/c1-18-16-23(19(2)35(18)22-6-5-13-30-17-22)27-26(24-7-3-4-14-31-24)33-28(37)34(27)15-12-25(36)32-21-10-8-20(29)9-11-21/h3-11,13-14,16-17,26-27H,12,15H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1
• InChIKey: CCKGNADPRRCXFX-SVBPBHIXSA-N
• XLogP: 5.02
• TPSA: 75.08 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	514.63
LogP ≤ 5	5.02
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 3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (CID 100687972) is 3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCC(=O)Nc2ccc(F)cc2)c(C)n1-c1cccnc1.

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

The InChIKey is CCKGNADPRRCXFX-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H27FN6OS/c1-18-16-23(19(2)35(18)22-6-5-13-30-17-22)27-26(24-7-3-4-14-31-24)33-28(37)34(27)15-12-25(36)32-21-10-8-20(29)9-11-21/h3-11,13-14,16-17,26-27H,12,15H2,1-2H3,(H,32,36)(H,33,37)/t26-,27-/m0/s1.

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

3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 514.63 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4R,5S)-5-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 100687972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).