2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C20H19F6N3OS — CID 138680546

About 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 138680546) has the molecular formula C20H19F6N3OS and a molecular weight of 463.45 g/mol. Its IUPAC name is 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• PubChem CID: 138680546
• Molecular Formula: C20H19F6N3OS
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.12
• IUPAC Name: 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
• SMILES: Cn1c(CC(=O)N2CCCC2C(F)(F)F)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2
• InChI: InChI=1S/C20H19F6N3OS/c1-27-13(8-16(30)28-6-2-3-15(28)20(24,25)26)14-7-10(9-29(14)19(27)31)17-11(21)4-5-12(22)18(17)23/h4-5,10,15H,2-3,6-9H2,1H3
• InChIKey: OJQTVTLJDWZMAJ-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 30.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 138680546) is 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is Cn1c(CC(=O)N2CCCC2C(F)(F)F)c2n(c1=S)CC(c1c(F)ccc(F)c1F)C2.

What is the InChIKey of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

The InChIKey is OJQTVTLJDWZMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F6N3OS/c1-27-13(8-16(30)28-6-2-3-15(28)20(24,25)26)14-7-10(9-29(14)19(27)31)17-11(21)4-5-12(22)18(17)23/h4-5,10,15H,2-3,6-9H2,1H3.

What are the key properties of 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?

2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 463.45 g/mol, XLogP of 4.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methyl-3-sulfanylidene-6-(2,3,6-trifluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-1-yl]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 138680546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).