(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C64H82F3N13O17 — CID 167118656

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 167118656) has the molecular formula C64H82F3N13O17 and a molecular weight of 1362.43 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 167118656
• Molecular Formula: C64H82F3N13O17
• Molecular Weight: 1362.43 g/mol
• Exact Mass: 1361.59
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COc1cnc(-n2cnc(C(=O)NCCCN(CCCNC(=O)CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)C(CO)CO)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
• InChI: InChI=1S/C64H82F3N13O17/c1-88-54-39-72-62(58-57(54)51(38-71-58)59(85)64(87)78-17-9-46(10-18-78)50(37-68)45-7-3-2-4-8-45)80-44-73-61(75-80)63(86)70-14-6-16-77(49(41-81)42-82)15-5-13-69-55(83)11-20-89-23-26-92-31-32-95-33-34-96-43-48-40-79(76-74-48)19-22-91-25-28-94-30-29-93-27-24-90-21-12-56(84)97-60-52(66)35-47(65)36-53(60)67/h2-4,7-8,35-36,38-40,44,49,71,81-82H,5-6,9-34,41-43H2,1H3,(H,69,83)(H,70,86)
• InChIKey: RGULHELHUBMKBS-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 362.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 26
• Rotatable Bonds: 47
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1362.43
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 167118656) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COc1cnc(-n2cnc(C(=O)NCCCN(CCCNC(=O)CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)C(CO)CO)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12.

What is the InChIKey of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is RGULHELHUBMKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H82F3N13O17/c1-88-54-39-72-62(58-57(54)51(38-71-58)59(85)64(87)78-17-9-46(10-18-78)50(37-68)45-7-3-2-4-8-45)80-44-73-61(75-80)63(86)70-14-6-16-77(49(41-81)42-82)15-5-13-69-55(83)11-20-89-23-26-92-31-32-95-33-34-96-43-48-40-79(76-74-48)19-22-91-25-28-94-30-29-93-27-24-90-21-12-56(84)97-60-52(66)35-47(65)36-53(60)67/h2-4,7-8,35-36,38-40,44,49,71,81-82H,5-6,9-34,41-43H2,1H3,(H,69,83)(H,70,86).

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1362.43 g/mol, XLogP of 2.94, 47 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[3-[3-[[1-[3-[2-[4-[cyano(phenyl)methylidene]piperidin-1-yl]-2-oxoacetyl]-4-methoxy-1H-pyrrolo[2,3-c]pyridin-7-yl]-1,2,4-triazole-3-carbonyl]amino]propyl-(1,3-dihydroxypropan-2-yl)amino]propylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 167118656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).