(2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate

C59H71F3N12O15 — CID 164540542

About (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-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-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 164540542) has the molecular formula C59H71F3N12O15 and a molecular weight of 1245.28 g/mol. Its IUPAC name is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-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-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 164540542
• Molecular Formula: C59H71F3N12O15
• Molecular Weight: 1245.28 g/mol
• Exact Mass: 1244.51
• IUPAC Name: (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COc1cnc(-n2cnc(C(=O)N[C@H]3C[C@@H](CO)N(CCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)C3)n2)c2[nH]cc(C(=O)C(=O)N3CCC(=C(C#N)c4ccccc4)CC3)c12
• InChI: InChI=1S/C59H71F3N12O15/c1-80-50-34-65-57(53-52(50)47(33-64-53)54(77)59(79)71-10-7-41(8-11-71)46(32-63)40-5-3-2-4-6-40)74-39-66-56(69-74)58(78)67-43-31-45(37-75)72(35-43)12-15-82-18-21-85-25-26-87-27-28-88-38-44-36-73(70-68-44)13-16-83-19-22-86-24-23-84-20-17-81-14-9-51(76)89-55-48(61)29-42(60)30-49(55)62/h2-6,29-30,33-34,36,39,43,45,64,75H,7-28,31,35,37-38H2,1H3,(H,67,78)/t43-,45-/m0/s1
• InChIKey: CXGMNWDZRDZRRY-QCDYIZFSSA-N
• XLogP: 3.44
• TPSA: 313.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 38
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1245.28
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-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-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate (CID 164540542) is (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-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-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-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-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is COc1cnc(-n2cnc(C(=O)N[C@H]3C[C@@H](CO)N(CCOCCOCCOCCOCc4cn(CCOCCOCCOCCOCCC(=O)Oc5c(F)cc(F)cc5F)nn4)C3)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-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is CXGMNWDZRDZRRY-QCDYIZFSSA-N. The full InChI is InChI=1S/C59H71F3N12O15/c1-80-50-34-65-57(53-52(50)47(33-64-53)54(77)59(79)71-10-7-41(8-11-71)46(32-63)40-5-3-2-4-6-40)74-39-66-56(69-74)58(78)67-43-31-45(37-75)72(35-43)12-15-82-18-21-85-25-26-87-27-28-88-38-44-36-73(70-68-44)13-16-83-19-22-86-24-23-84-20-17-81-14-9-51(76)89-55-48(61)29-42(60)30-49(55)62/h2-6,29-30,33-34,36,39,43,45,64,75H,7-28,31,35,37-38H2,1H3,(H,67,78)/t43-,45-/m0/s1.

What are the key properties of (2,4,6-trifluorophenyl) 3-[2-[2-[2-[2-[4-[2-[2-[2-[2-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-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-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 1245.28 g/mol, XLogP of 3.44, 38 rotatable bonds, 3 hydrogen bond donors, and 24 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-[(2S,4S)-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]-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]ethoxy]ethoxy]ethoxymethyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 164540542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).