[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

C70H86F6N14O20P2 — CID 158922536

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate

[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 158922536) has the molecular formula C70H86F6N14O20P2 and a molecular weight of 1619.47 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 158922536
• Molecular Formula: C70H86F6N14O20P2
• Molecular Weight: 1619.47 g/mol
• Exact Mass: 1618.55
• IUPAC Name: [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• SMILES: CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC2CCN(CC(F)(F)F)CC2)Oc2ccccc2)[C@H]1OC(=O)CC.CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(CO[P@](=O)(N[C@@H](C)C(=O)OCC2CCN(CC(F)(F)F)CC2)Oc2ccccc2)[C@H]1OC(=O)CC
• InChI: InChI=1S/2C35H43F3N7O10P/c2*1-4-27(46)52-30-29(25-11-12-26-32(40)41-21-42-45(25)26)54-34(18-39,31(30)53-28(47)5-2)20-51-56(49,55-24-9-7-6-8-10-24)43-22(3)33(48)50-17-23-13-15-44(16-14-23)19-35(36,37)38/h2*6-12,21-23,29-31H,4-5,13-17,19-20H2,1-3H3,(H,43,49)(H2,40,41,42)/t22-,29-,30-,31-,34+,56+;22-,29-,30-,31-,34+,56-/m00/s1
• InChIKey: JIACQZMCKXBMPE-UCHADIBWSA-N
• XLogP: 8.58
• TPSA: 437.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 32
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1619.47
LogP ≤ 5	8.58
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 158922536) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(CO[P@@](=O)(N[C@@H](C)C(=O)OCC2CCN(CC(F)(F)F)CC2)Oc2ccccc2)[C@H]1OC(=O)CC.CCC(=O)O[C@H]1[C@H](c2ccc3c(N)ncnn23)O[C@](C#N)(CO[P@](=O)(N[C@@H](C)C(=O)OCC2CCN(CC(F)(F)F)CC2)Oc2ccccc2)[C@H]1OC(=O)CC.

What is the InChIKey of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is JIACQZMCKXBMPE-UCHADIBWSA-N. The full InChI is InChI=1S/2C35H43F3N7O10P/c2*1-4-27(46)52-30-29(25-11-12-26-32(40)41-21-42-45(25)26)54-34(18-39,31(30)53-28(47)5-2)20-51-56(49,55-24-9-7-6-8-10-24)43-22(3)33(48)50-17-23-13-15-44(16-14-23)19-35(36,37)38/h2*6-12,21-23,29-31H,4-5,13-17,19-20H2,1-3H3,(H,43,49)(H2,40,41,42)/t22-,29-,30-,31-,34+,56+;22-,29-,30-,31-,34+,56-/m00/s1.

What are the key properties of [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 1619.47 g/mol, XLogP of 8.58, 32 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 158922536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).