(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

C45H57F3N6O8S — CID 20707480

About (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate

(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (PubChem CID 20707480) has the molecular formula C45H57F3N6O8S and a molecular weight of 899.05 g/mol. Its IUPAC name is (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

Molecular Properties

• Compound Name: (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• PubChem CID: 20707480
• Molecular Formula: C45H57F3N6O8S
• Molecular Weight: 899.05 g/mol
• Exact Mass: 898.39
• IUPAC Name: (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
• SMILES: [C-]#[N+]c1cn2[nH]c(-c3ccc(OCC)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCCCC)C(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CCC(C)CCC1C
• InChI: InChI=1S/C45H57F3N6O8S/c1-8-10-11-12-13-14-15-36(42(55)51-44(57)45(46,47)48)60-35-22-18-28(4)24-37(35)62-63(58)53-32-25-31(21-23-34(32)59-9-2)40-50-41-38(33(49-7)26-54(41)52-40)43(56)61-39-29(5)19-16-27(3)17-20-30(39)6/h18,21-27,29-30,36,39,53H,8-17,19-20H2,1-6H3,(H,50,52)(H,51,55,57)
• InChIKey: YRGZAHQZZOBMQG-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 166.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.05
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The IUPAC name of (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate (CID 20707480) is (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate.

What is the SMILES notation for (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The canonical SMILES for (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is [C-]#[N+]c1cn2[nH]c(-c3ccc(OCC)c(NS(=O)Oc4cc(C)ccc4OC(CCCCCCCC)C(=O)NC(=O)C(F)(F)F)c3)nc2c1C(=O)OC1C(C)CCC(C)CCC1C.

What is the InChIKey of (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

The InChIKey is YRGZAHQZZOBMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H57F3N6O8S/c1-8-10-11-12-13-14-15-36(42(55)51-44(57)45(46,47)48)60-35-22-18-28(4)24-37(35)62-63(58)53-32-25-31(21-23-34(32)59-9-2)40-50-41-38(33(49-7)26-54(41)52-40)43(56)61-39-29(5)19-16-27(3)17-20-30(39)6/h18,21-27,29-30,36,39,53H,8-17,19-20H2,1-6H3,(H,50,52)(H,51,55,57).

What are the key properties of (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate?

(2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate has a molecular weight of 899.05 g/mol, XLogP of 10.37, 19 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5,8-trimethylcyclooctyl) 2-[4-ethoxy-3-[[5-methyl-2-[1-oxo-1-[(2,2,2-trifluoroacetyl)amino]decan-2-yl]oxyphenoxy]sulfinylamino]phenyl]-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate is sourced from PubChem (CID 20707480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).