2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide

C23H26FN5O3S — CID 155656914

IUPAC2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide
SMILES[C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)CCC3)ccn1
InChIInChI=1S/C23H26FN5O3S/c1-25-22-11-15(7-9-26-22)19-12-21(24)18-6-4-5-17(18)20(19)13-23(30)27-33(31,32)29(3)16-8-10-28(2)14-16/h7,9,11-12,16H,4-6,8,10,13-14H2,2-3H3,(H,27,30)
InChIKeyAOFHYLCFQAPFIK-UHFFFAOYSA-N
MW471.56 g/mol
LogP2.47
Rot. Bonds6

About 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide

2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide (PubChem CID 155656914) has the molecular formula C23H26FN5O3S and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide.

Molecular Properties

Compound Name2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide
PubChem CID155656914
Molecular FormulaC23H26FN5O3S
Molecular Weight471.56 g/mol
Exact Mass471.17
IUPAC Name2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide
SMILES[C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)CCC3)ccn1
InChIInChI=1S/C23H26FN5O3S/c1-25-22-11-15(7-9-26-22)19-12-21(24)18-6-4-5-17(18)20(19)13-23(30)27-33(31,32)29(3)16-8-10-28(2)14-16/h7,9,11-12,16H,4-6,8,10,13-14H2,2-3H3,(H,27,30)
InChIKeyAOFHYLCFQAPFIK-UHFFFAOYSA-N
XLogP2.47
TPSA86.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide?
The IUPAC name of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide (CID 155656914) is 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide.
What is the SMILES notation for 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide?
The canonical SMILES for 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide is [C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)N(C)C2CCN(C)C2)CCC3)ccn1.
What is the InChIKey of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide?
The InChIKey is AOFHYLCFQAPFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O3S/c1-25-22-11-15(7-9-26-22)19-12-21(24)18-6-4-5-17(18)20(19)13-23(30)27-33(31,32)29(3)16-8-10-28(2)14-16/h7,9,11-12,16H,4-6,8,10,13-14H2,2-3H3,(H,27,30).
What are the key properties of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide?
2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide has a molecular weight of 471.56 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide is sourced from PubChem (CID 155656914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).