3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

C33H35FN6O2S — CID 133208918

About 3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide

3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (PubChem CID 133208918) has the molecular formula C33H35FN6O2S and a molecular weight of 598.75 g/mol. Its IUPAC name is 3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: 3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• PubChem CID: 133208918
• Molecular Formula: C33H35FN6O2S
• Molecular Weight: 598.75 g/mol
• Exact Mass: 598.25
• IUPAC Name: 3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide
• SMILES: Cc1cc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1-c1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C33H35FN6O2S/c1-22-21-26(23(2)40(22)25-12-10-24(11-13-25)38-17-19-42-20-18-38)32-31(29-9-5-6-15-35-29)37-33(43)39(32)16-14-30(41)36-28-8-4-3-7-27(28)34/h3-13,15,21,31-32H,14,16-20H2,1-2H3,(H,36,41)(H,37,43)
• InChIKey: SCBAGXVSDLXYTN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 74.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.75
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide?

The IUPAC name of 3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide (CID 133208918) is 3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide.

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

The canonical SMILES for 3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is Cc1cc(C2C(c3ccccn3)NC(=S)N2CCC(=O)Nc2ccccc2F)c(C)n1-c1ccc(N2CCOCC2)cc1.

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

The InChIKey is SCBAGXVSDLXYTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN6O2S/c1-22-21-26(23(2)40(22)25-12-10-24(11-13-25)38-17-19-42-20-18-38)32-31(29-9-5-6-15-35-29)37-33(43)39(32)16-14-30(41)36-28-8-4-3-7-27(28)34/h3-13,15,21,31-32H,14,16-20H2,1-2H3,(H,36,41)(H,37,43).

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

3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide has a molecular weight of 598.75 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[2,5-dimethyl-1-(4-morpholin-4-ylphenyl)pyrrol-3-yl]-4-pyridin-2-yl-2-sulfanylideneimidazolidin-1-yl]-N-(2-fluorophenyl)propanamide is sourced from PubChem (CID 133208918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).