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

C36H44F3N6O10P — CID 170231831

About [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-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[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (PubChem CID 170231831) has the molecular formula C36H44F3N6O10P and a molecular weight of 808.75 g/mol. Its IUPAC name is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-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[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 170231831
• Molecular Formula: C36H44F3N6O10P
• Molecular Weight: 808.75 g/mol
• Exact Mass: 808.28
• IUPAC Name: [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-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)ccnn23)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/C36H44F3N6O10P/c1-4-29(46)52-32-31(28-12-11-27-26(41)13-16-42-45(27)28)54-35(20-40,33(32)53-30(47)5-2)22-51-56(49,55-25-9-7-6-8-10-25)43-23(3)34(48)50-19-24-14-17-44(18-15-24)21-36(37,38)39/h6-13,16,23-24,31-33H,4-5,14-15,17-19,21-22,41H2,1-3H3,(H,43,49)/t23-,31-,32-,33-,35+,56+/m0/s1
• InChIKey: DMSHIVACKKQKPM-XPXPAJGWSA-N
• XLogP: 4.89
• TPSA: 206.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.75
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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[1,2-b]pyridazin-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[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate (CID 170231831) is [1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl (2S)-2-[[[(2R,3S,4S,5S)-5-(4-aminopyrrolo[1,2-b]pyridazin-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[1,2-b]pyridazin-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[1,2-b]pyridazin-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)ccnn23)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[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DMSHIVACKKQKPM-XPXPAJGWSA-N. The full InChI is InChI=1S/C36H44F3N6O10P/c1-4-29(46)52-32-31(28-12-11-27-26(41)13-16-42-45(27)28)54-35(20-40,33(32)53-30(47)5-2)22-51-56(49,55-25-9-7-6-8-10-25)43-23(3)34(48)50-19-24-14-17-44(18-15-24)21-36(37,38)39/h6-13,16,23-24,31-33H,4-5,14-15,17-19,21-22,41H2,1-3H3,(H,43,49)/t23-,31-,32-,33-,35+,56+/m0/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[1,2-b]pyridazin-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[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate has a molecular weight of 808.75 g/mol, XLogP of 4.89, 16 rotatable bonds, 2 hydrogen bond donors, and 15 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[1,2-b]pyridazin-7-yl)-2-cyano-3,4-di(propanoyloxy)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 170231831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).