2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide

C25H25N5O5S — CID 155761072

About 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide

2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide (PubChem CID 155761072) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide.

Molecular Properties

• Compound Name: 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide
• PubChem CID: 155761072
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide
• SMILES: [C-]#[N+]c1cc(-c2ccc3c(c2CC(=O)NS(=O)(=O)c2cc(C4(OC)COC4)n(C)n2)CCC3)ccn1
• InChI: InChI=1S/C25H25N5O5S/c1-26-22-11-17(9-10-27-22)19-8-7-16-5-4-6-18(16)20(19)12-23(31)29-36(32,33)24-13-21(30(2)28-24)25(34-3)14-35-15-25/h7-11,13H,4-6,12,14-15H2,2-3H3,(H,29,31)
• InChIKey: MCVLDBJOXIBTHV-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 116.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide?

The IUPAC name of 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide (CID 155761072) is 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide.

What is the SMILES notation for 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide?

The canonical SMILES for 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide is [C-]#[N+]c1cc(-c2ccc3c(c2CC(=O)NS(=O)(=O)c2cc(C4(OC)COC4)n(C)n2)CCC3)ccn1.

What is the InChIKey of 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide?

The InChIKey is MCVLDBJOXIBTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-26-22-11-17(9-10-27-22)19-8-7-16-5-4-6-18(16)20(19)12-23(31)29-36(32,33)24-13-21(30(2)28-24)25(34-3)14-35-15-25/h7-11,13H,4-6,12,14-15H2,2-3H3,(H,29,31).

What are the key properties of 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide?

2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide has a molecular weight of 507.57 g/mol, XLogP of 2.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide is sourced from PubChem (CID 155761072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).