(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C67H84F3N11O17 — CID 174013422

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-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-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 174013422) has the molecular formula C67H84F3N11O17 and a molecular weight of 1372.46 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-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-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 174013422
• Molecular Formula: C67H84F3N11O17
• Molecular Weight: 1372.46 g/mol
• Exact Mass: 1371.60
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COc1cnc(-n2cnc(C(=O)NCCCCC(CO)(CO)CC[C@H]3CC3C(=O)CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
• InChI: InChI=1S/C67H84F3N11O17/c1-89-57-40-74-64(60-59(57)53(39-73-60)61(86)66(88)79-17-10-47(11-18-79)52(38-71)46-7-3-2-4-8-46)81-45-75-63(77-81)65(87)72-16-6-5-14-67(43-82,44-83)15-9-48-35-51(48)56(84)12-20-90-23-26-93-31-32-96-33-34-97-42-50-41-80(78-76-50)19-22-92-25-28-95-30-29-94-27-24-91-21-13-58(85)98-62-54(69)36-49(68)37-55(62)70/h2-4,7-8,36-37,39-41,45,48,51,73,82-83H,5-6,9-35,42-44H2,1H3,(H,72,87)/t48-,51?/m0/s1
• InChIKey: GWIMYVZJWOAWNK-VKKNRXMRSA-N
• XLogP: 5.52
• TPSA: 347.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 25
• Rotatable Bonds: 47
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1372.46
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	25

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-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-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-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 174013422) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-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-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-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-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COc1cnc(-n2cnc(C(=O)NCCCCC(CO)(CO)CC[C@H]3CC3C(=O)CCOCCOCCOCCOCc3cn(CCOCCOCCOCCOCCC(=O)Oc4c(F)cc(F)cc4F)nn3)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-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is GWIMYVZJWOAWNK-VKKNRXMRSA-N. The full InChI is InChI=1S/C67H84F3N11O17/c1-89-57-40-74-64(60-59(57)53(39-73-60)61(86)66(88)79-17-10-47(11-18-79)52(38-71)46-7-3-2-4-8-46)81-45-75-63(77-81)65(87)72-16-6-5-14-67(43-82,44-83)15-9-48-35-51(48)56(84)12-20-90-23-26-93-31-32-96-33-34-97-42-50-41-80(78-76-50)19-22-92-25-28-95-30-29-94-27-24-91-21-13-58(85)98-62-54(69)36-49(68)37-55(62)70/h2-4,7-8,36-37,39-41,45,48,51,73,82-83H,5-6,9-35,42-44H2,1H3,(H,72,87)/t48-,51?/m0/s1.

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[3-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-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-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1372.46 g/mol, XLogP of 5.52, 47 rotatable bonds, 4 hydrogen bond donors, and 25 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-[(2S)-2-[7-[[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]-3,3-bis(hydroxymethyl)heptyl]cyclopropyl]-3-oxopropoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 174013422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).