3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C20H21F3N6O2S — CID 176674559

About 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 176674559) has the molecular formula C20H21F3N6O2S and a molecular weight of 466.49 g/mol. Its IUPAC name is 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 176674559
• Molecular Formula: C20H21F3N6O2S
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.14
• IUPAC Name: 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: O=C1CCC(N2Cc3cc(CN4CCn5c(nnc5C(F)(F)F)C4)ccc3C2S)C(=O)N1
• InChI: InChI=1S/C20H21F3N6O2S/c21-20(22,23)19-26-25-15-10-27(5-6-28(15)19)8-11-1-2-13-12(7-11)9-29(18(13)32)14-3-4-16(30)24-17(14)31/h1-2,7,14,18,32H,3-6,8-10H2,(H,24,30,31)
• InChIKey: ARHHGEQMHGRUSP-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 83.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 176674559) is 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3cc(CN4CCn5c(nnc5C(F)(F)F)C4)ccc3C2S)C(=O)N1.

What is the InChIKey of 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is ARHHGEQMHGRUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2S/c21-20(22,23)19-26-25-15-10-27(5-6-28(15)19)8-11-1-2-13-12(7-11)9-29(18(13)32)14-3-4-16(30)24-17(14)31/h1-2,7,14,18,32H,3-6,8-10H2,(H,24,30,31).

What are the key properties of 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 466.49 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-sulfanyl-5-[[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methyl]-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 176674559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).