[(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate

C50H65ClFN6O8P — CID 163259949

About [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate

[(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate (PubChem CID 163259949) has the molecular formula C50H65ClFN6O8P and a molecular weight of 963.53 g/mol. Its IUPAC name is [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate.

Molecular Properties

• Compound Name: [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate
• PubChem CID: 163259949
• Molecular Formula: C50H65ClFN6O8P
• Molecular Weight: 963.53 g/mol
• Exact Mass: 962.43
• IUPAC Name: [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate
• SMILES: CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(Oc1ccccc1Cl)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@@H]3OC(C)(C)O[C@]123)OCc1cc(F)cc(C#N)c1
• InChI: InChI=1S/C50H65ClFN6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39(60-32-37-28-36(31-53)29-38(52)30-37)33-61-67(59,64-42-25-22-21-24-40(42)51)65-45-44-50(45)47(63-48(2,3)66-50)49(34-54,62-44)43-27-26-41-46(55)56-35-57-58(41)43/h21-22,24-30,35,39,44-45,47H,4-20,23,32-33H2,1-3H3,(H2,55,56,57)/t39-,44-,45?,47+,49+,50+,67?/m1/s1
• InChIKey: IMDUMHDEUNKFMN-LTUVQYKSSA-N
• XLogP: 12.21
• TPSA: 185.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 29
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.53
LogP ≤ 5	12.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate?

The IUPAC name of [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate (CID 163259949) is [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate.

What is the SMILES notation for [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate?

The canonical SMILES for [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate is CCCCCCCCCCCCCCCCCCC[C@H](COP(=O)(Oc1ccccc1Cl)OC1[C@H]2O[C@@](C#N)(c3ccc4c(N)ncnn34)[C@@H]3OC(C)(C)O[C@]123)OCc1cc(F)cc(C#N)c1.

What is the InChIKey of [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate?

The InChIKey is IMDUMHDEUNKFMN-LTUVQYKSSA-N. The full InChI is InChI=1S/C50H65ClFN6O8P/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-39(60-32-37-28-36(31-53)29-38(52)30-37)33-61-67(59,64-42-25-22-21-24-40(42)51)65-45-44-50(45)47(63-48(2,3)66-50)49(34-54,62-44)43-27-26-41-46(55)56-35-57-58(41)43/h21-22,24-30,35,39,44-45,47H,4-20,23,32-33H2,1-3H3,(H2,55,56,57)/t39-,44-,45?,47+,49+,50+,67?/m1/s1.

What are the key properties of [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate?

[(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate has a molecular weight of 963.53 g/mol, XLogP of 12.21, 29 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,3R,5R,6S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-8,8-dimethyl-4,7,9-trioxatricyclo[4.3.0.01,3]nonan-2-yl] (2-chlorophenyl) [(2R)-2-[(3-cyano-5-fluorophenyl)methoxy]henicosyl] phosphate is sourced from PubChem (CID 163259949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).