(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C68H91F3N14O16 — CID 167118745

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 167118745) has the molecular formula C68H91F3N14O16 and a molecular weight of 1417.55 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]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-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 167118745
• Molecular Formula: C68H91F3N14O16
• Molecular Weight: 1417.55 g/mol
• Exact Mass: 1416.67
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COc1cnc(-n2cnc(C(=O)NCCCCN(CCCN3CCN(CCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)CC3)C(CO)CO)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
• InChI: InChI=1S/C68H91F3N14O16/c1-92-59-44-75-66(62-61(59)56(43-74-62)63(89)68(91)83-17-10-51(11-18-83)55(42-72)50-8-3-2-4-9-50)85-49-76-65(78-85)67(90)73-13-5-6-15-82(54(46-86)47-87)16-7-14-80-19-21-81(22-20-80)23-26-94-29-32-97-36-37-99-38-39-100-48-53-45-84(79-77-53)24-27-95-30-33-98-35-34-96-31-28-93-25-12-60(88)101-64-57(70)40-52(69)41-58(64)71/h2-4,8-9,40-41,43-45,49,54,74,86-87H,5-7,10-39,46-48H2,1H3,(H,73,90)
• InChIKey: PHEHPSLHIRTGIO-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 339.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 48
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1417.55
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

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-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]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-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 167118745) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]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-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]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-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COc1cnc(-n2cnc(C(=O)NCCCCN(CCCN3CCN(CCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)CC3)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-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is PHEHPSLHIRTGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H91F3N14O16/c1-92-59-44-75-66(62-61(59)56(43-74-62)63(89)68(91)83-17-10-51(11-18-83)55(42-72)50-8-3-2-4-9-50)85-49-76-65(78-85)67(90)73-13-5-6-15-82(54(46-86)47-87)16-7-14-80-19-21-81(22-20-80)23-26-94-29-32-97-36-37-99-38-39-100-48-53-45-84(79-77-53)24-27-95-30-33-98-35-34-96-31-28-93-25-12-60(88)101-64-57(70)40-52(69)41-58(64)71/h2-4,8-9,40-41,43-45,49,54,74,86-87H,5-7,10-39,46-48H2,1H3,(H,73,90).

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1417.55 g/mol, XLogP of 3.45, 48 rotatable bonds, 4 hydrogen bond donors, and 27 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-[2-[4-[3-[4-[[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]butyl-(1,3-dihydroxypropan-2-yl)amino]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 167118745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).