[(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C39H54N6O13Si — CID 174094601

About [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 174094601) has the molecular formula C39H54N6O13Si and a molecular weight of 842.98 g/mol. Its IUPAC name is [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 174094601
• Molecular Formula: C39H54N6O13Si
• Molecular Weight: 842.98 g/mol
• Exact Mass: 842.35
• IUPAC Name: [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: Cc1oc(=O)oc1COC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCCCC4)[C@@H](OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C3O[Si](C)(C)C)ccc12
• InChI: InChI=1S/C39H54N6O13Si/c1-22(2)30(43-36(49)57-38(4,5)6)34(47)55-31-27(19-51-29(46)17-24-13-11-10-12-14-24)56-39(20-40,32(31)58-59(7,8)9)28-16-15-25-33(41-21-42-45(25)28)44-35(48)52-18-26-23(3)53-37(50)54-26/h15-16,21-22,24,27,30-32H,10-14,17-19H2,1-9H3,(H,43,49)(H,41,42,44,48)/t27-,30?,31-,32?,39+/m1/s1
• InChIKey: YXWPAUAWMREJNF-CHRKSTFLSA-N
• XLogP: 5.65
• TPSA: 245.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.98
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 174094601) is [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is Cc1oc(=O)oc1COC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](COC(=O)CC4CCCCC4)[C@@H](OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)C3O[Si](C)(C)C)ccc12.

What is the InChIKey of [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is YXWPAUAWMREJNF-CHRKSTFLSA-N. The full InChI is InChI=1S/C39H54N6O13Si/c1-22(2)30(43-36(49)57-38(4,5)6)34(47)55-31-27(19-51-29(46)17-24-13-11-10-12-14-24)56-39(20-40,32(31)58-59(7,8)9)28-16-15-25-33(41-21-42-45(25)28)44-35(48)52-18-26-23(3)53-37(50)54-26/h15-16,21-22,24,27,30-32H,10-14,17-19H2,1-9H3,(H,43,49)(H,41,42,44,48)/t27-,30?,31-,32?,39+/m1/s1.

What are the key properties of [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

[(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 842.98 g/mol, XLogP of 5.65, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-5-[4-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-trimethylsilyloxyoxolan-3-yl] 3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 174094601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).