(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone

C21H21FN6OS2 — CID 171760110

About (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone

(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone (PubChem CID 171760110) has the molecular formula C21H21FN6OS2 and a molecular weight of 456.57 g/mol. Its IUPAC name is (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone.

Molecular Properties

• Compound Name: (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
• PubChem CID: 171760110
• Molecular Formula: C21H21FN6OS2
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.12
• IUPAC Name: (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone
• SMILES: Cc1nsc(-c2nc(N3CCCC3=S)c3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1
• InChI: InChI=1S/C21H21FN6OS2/c1-12-17-18(27-9-3-4-16(27)30)24-19(20-23-13(2)25-31-20)28(17)11-10-26(12)21(29)14-5-7-15(22)8-6-14/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1
• InChIKey: ZPLZQRBUOGSGEN-GFCCVEGCSA-N
• XLogP: 3.99
• TPSA: 67.15 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone?

The IUPAC name of (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone (CID 171760110) is (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone.

What is the SMILES notation for (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone?

The canonical SMILES for (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone is Cc1nsc(-c2nc(N3CCCC3=S)c3n2CCN(C(=O)c2ccc(F)cc2)[C@@H]3C)n1.

What is the InChIKey of (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone?

The InChIKey is ZPLZQRBUOGSGEN-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H21FN6OS2/c1-12-17-18(27-9-3-4-16(27)30)24-19(20-23-13(2)25-31-20)28(17)11-10-26(12)21(29)14-5-7-15(22)8-6-14/h5-8,12H,3-4,9-11H2,1-2H3/t12-/m1/s1.

What are the key properties of (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone?

(4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone has a molecular weight of 456.57 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4-fluorophenyl)-[(8R)-8-methyl-3-(3-methyl-1,2,4-thiadiazol-5-yl)-1-(2-sulfanylidenepyrrolidin-1-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 171760110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).