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

C30H28FN5O3S — CID 100690812

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

3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (PubChem CID 100690812) has the molecular formula C30H28FN5O3S and a molecular weight of 557.65 g/mol. Its IUPAC name is 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide
• PubChem CID: 100690812
• Molecular Formula: C30H28FN5O3S
• Molecular Weight: 557.65 g/mol
• Exact Mass: 557.19
• IUPAC Name: 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-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-c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H28FN5O3S/c1-18-15-23(19(2)36(18)22-10-11-25-26(16-22)39-17-38-25)29-28(24-5-3-4-13-32-24)34-30(40)35(29)14-12-27(37)33-21-8-6-20(31)7-9-21/h3-11,13,15-16,28-29H,12,14,17H2,1-2H3,(H,33,37)(H,34,40)/t28-,29-/m1/s1
• InChIKey: GUTIHICPBLKKOF-FQLXRVMXSA-N
• XLogP: 5.36
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.65
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide?

The IUPAC name of 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide (CID 100690812) is 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-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-c1ccc2c(c1)OCO2.

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

The InChIKey is GUTIHICPBLKKOF-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H28FN5O3S/c1-18-15-23(19(2)36(18)22-10-11-25-26(16-22)39-17-38-25)29-28(24-5-3-4-13-32-24)34-30(40)35(29)14-12-27(37)33-21-8-6-20(31)7-9-21/h3-11,13,15-16,28-29H,12,14,17H2,1-2H3,(H,33,37)(H,34,40)/t28-,29-/m1/s1.

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

3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide has a molecular weight of 557.65 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S,5R)-5-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 100690812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).