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

C75H105F3N14O20 — CID 167118810

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

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 167118810) has the molecular formula C75H105F3N14O20 and a molecular weight of 1579.74 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 167118810
• Molecular Formula: C75H105F3N14O20
• Molecular Weight: 1579.74 g/mol
• Exact Mass: 1578.76
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COc1cnc(-n2cnc(C(=O)NCCCN(CCCN3CCN(CCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=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/C75H105F3N14O20/c1-99-66-51-82-73(69-68(66)63(50-81-69)70(96)75(98)90-16-9-58(10-17-90)62(49-79)57-7-3-2-4-8-57)92-56-83-72(85-92)74(97)80-12-5-14-89(61(53-93)54-94)15-6-13-87-18-20-88(21-19-87)22-25-101-28-31-104-43-44-110-45-46-111-55-60-52-91(86-84-60)23-26-102-29-32-105-34-36-107-38-40-109-42-41-108-39-37-106-35-33-103-30-27-100-24-11-67(95)112-71-64(77)47-59(76)48-65(71)78/h2-4,7-8,47-48,50-52,56,61,81,93-94H,5-6,9-46,53-55H2,1H3,(H,80,97)
• InChIKey: OUTSYAWHMHLZGF-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 376.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 59
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1579.74
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

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-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 167118810) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COc1cnc(-n2cnc(C(=O)NCCCN(CCCN3CCN(CCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCOCCOCCOCCOCCC(=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-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is OUTSYAWHMHLZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H105F3N14O20/c1-99-66-51-82-73(69-68(66)63(50-81-69)70(96)75(98)90-16-9-58(10-17-90)62(49-79)57-7-3-2-4-8-57)92-56-83-72(85-92)74(97)80-12-5-14-89(61(53-93)54-94)15-6-13-87-18-20-88(21-19-87)22-25-101-28-31-104-43-44-110-45-46-111-55-60-52-91(86-84-60)23-26-102-29-32-105-34-36-107-38-40-109-42-41-108-39-37-106-35-33-103-30-27-100-24-11-67(95)112-71-64(77)47-59(76)48-65(71)78/h2-4,7-8,47-48,50-52,56,61,81,93-94H,5-6,9-46,53-55H2,1H3,(H,80,97).

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

(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1579.74 g/mol, XLogP of 3.12, 59 rotatable bonds, 4 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[4-[2-[2-[2-[2-[4-[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]propyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 167118810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).