acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one

C27H33F3N6O2 — CID 142011617

About acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one

acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one (PubChem CID 142011617) has the molecular formula C27H33F3N6O2 and a molecular weight of 530.60 g/mol. Its IUPAC name is acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one.

Molecular Properties

• Compound Name: acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one
• PubChem CID: 142011617
• Molecular Formula: C27H33F3N6O2
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.26
• IUPAC Name: acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one
• SMILES: C#C.C=C(CN1CCCCCC1=O)N1CCCC1.Cc1cc2cc(/N=C(\N)NC#N)cc(C(F)(F)F)c2o1
• InChI: InChI=1S/C13H22N2O.C12H9F3N4O.C2H2/c1-12(14-8-5-6-9-14)11-15-10-4-2-3-7-13(15)16;1-6-2-7-3-8(19-11(17)18-5-16)4-9(10(7)20-6)12(13,14)15;1-2/h1-11H2;2-4H,1H3,(H3,17,18,19);1-2H
• InChIKey: TZRRXOIKAGQNQJ-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one?

The IUPAC name of acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one (CID 142011617) is acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one.

What is the SMILES notation for acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one?

The canonical SMILES for acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one is C#C.C=C(CN1CCCCCC1=O)N1CCCC1.Cc1cc2cc(/N=C(\N)NC#N)cc(C(F)(F)F)c2o1.

What is the InChIKey of acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one?

The InChIKey is TZRRXOIKAGQNQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O.C12H9F3N4O.C2H2/c1-12(14-8-5-6-9-14)11-15-10-4-2-3-7-13(15)16;1-6-2-7-3-8(19-11(17)18-5-16)4-9(10(7)20-6)12(13,14)15;1-2/h1-11H2;2-4H,1H3,(H3,17,18,19);1-2H.

What are the key properties of acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one?

acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one has a molecular weight of 530.60 g/mol, XLogP of 5.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;1-cyano-2-[2-methyl-7-(trifluoromethyl)-1-benzofuran-5-yl]guanidine;1-(2-pyrrolidin-1-ylprop-2-enyl)azepan-2-one is sourced from PubChem (CID 142011617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).