[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite

C25H31F2N7O3S2 — CID 156832821

About [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite

[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite (PubChem CID 156832821) has the molecular formula C25H31F2N7O3S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite.

Molecular Properties

• Compound Name: [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite
• PubChem CID: 156832821
• Molecular Formula: C25H31F2N7O3S2
• Molecular Weight: 579.70 g/mol
• Exact Mass: 579.19
• IUPAC Name: [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite
• SMILES: CN(CCCO)C1CCN(S(=O)(=O)c2nc(Nc3c(-c4ccnc(F)c4)ccc4c3CCC4)n(SF)n2)CC1
• InChI: InChI=1S/C25H31F2N7O3S2/c1-32(12-3-15-35)19-9-13-33(14-10-19)39(36,37)25-30-24(34(31-25)38-27)29-23-20-5-2-4-17(20)6-7-21(23)18-8-11-28-22(26)16-18/h6-8,11,16,19,35H,2-5,9-10,12-15H2,1H3,(H,29,30,31)
• InChIKey: MJTXLRIJXBLTNG-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 116.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.70
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite?

The IUPAC name of [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite (CID 156832821) is [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite.

What is the SMILES notation for [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite?

The canonical SMILES for [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite is CN(CCCO)C1CCN(S(=O)(=O)c2nc(Nc3c(-c4ccnc(F)c4)ccc4c3CCC4)n(SF)n2)CC1.

What is the InChIKey of [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite?

The InChIKey is MJTXLRIJXBLTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F2N7O3S2/c1-32(12-3-15-35)19-9-13-33(14-10-19)39(36,37)25-30-24(34(31-25)38-27)29-23-20-5-2-4-17(20)6-7-21(23)18-8-11-28-22(26)16-18/h6-8,11,16,19,35H,2-5,9-10,12-15H2,1H3,(H,29,30,31).

What are the key properties of [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite?

[5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite has a molecular weight of 579.70 g/mol, XLogP of 3.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[5-(2-fluoro-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-3-[4-[3-hydroxypropyl(methyl)amino]piperidin-1-yl]sulfonyl-1,2,4-triazol-1-yl] thiohypofluorite is sourced from PubChem (CID 156832821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).