[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol

C69H64F3N9O15 — CID 123457297

About [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol

[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol (PubChem CID 123457297) has the molecular formula C69H64F3N9O15 and a molecular weight of 1316.31 g/mol. Its IUPAC name is [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol.

Molecular Properties

• Compound Name: [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol
• PubChem CID: 123457297
• Molecular Formula: C69H64F3N9O15
• Molecular Weight: 1316.31 g/mol
• Exact Mass: 1315.45
• IUPAC Name: [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol
• SMILES: Cc1ccnn2c(C3(C#N)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12.Cc1ncnn2c(C3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12.Cc1ncnn2c([C@]3(O)O[C@H](CO)[C@@H](O)[C@@]3(C)F)ccc12
• InChI: InChI=1S/C29H24FN3O5.C27H24FN3O6.C13H16FN3O4/c1-19-15-16-32-33-22(19)13-14-24(33)29(18-31)28(2,30)25(37-27(35)21-11-7-4-8-12-21)23(38-29)17-36-26(34)20-9-5-3-6-10-20;1-17-20-13-14-22(31(20)30-16-29-17)27(34)26(2,28)23(36-25(33)19-11-7-4-8-12-19)21(37-27)15-35-24(32)18-9-5-3-6-10-18;1-7-8-3-4-10(17(8)16-6-15-7)13(20)12(2,14)11(19)9(5-18)21-13/h3-16,23,25H,17H2,1-2H3;3-14,16,21,23,34H,15H2,1-2H3;3-4,6,9,11,18-20H,5H2,1-2H3/t23-,25-,28-,29?;21-,23-,26-,27?;9-,11-,12-,13+/m111/s1
• InChIKey: WUSOAXSOYGKSQQ-HNRJESHESA-N
• XLogP: 7.63
• TPSA: 315.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 24
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1316.31
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol?

The IUPAC name of [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol (CID 123457297) is [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol.

What is the SMILES notation for [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol?

The canonical SMILES for [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol is Cc1ccnn2c(C3(C#N)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12.Cc1ncnn2c(C3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12.Cc1ncnn2c([C@]3(O)O[C@H](CO)[C@@H](O)[C@@]3(C)F)ccc12.

What is the InChIKey of [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol?

The InChIKey is WUSOAXSOYGKSQQ-HNRJESHESA-N. The full InChI is InChI=1S/C29H24FN3O5.C27H24FN3O6.C13H16FN3O4/c1-19-15-16-32-33-22(19)13-14-24(33)29(18-31)28(2,30)25(37-27(35)21-11-7-4-8-12-21)23(38-29)17-36-26(34)20-9-5-3-6-10-20;1-17-20-13-14-22(31(20)30-16-29-17)27(34)26(2,28)23(36-25(33)19-11-7-4-8-12-19)21(37-27)15-35-24(32)18-9-5-3-6-10-18;1-7-8-3-4-10(17(8)16-6-15-7)13(20)12(2,14)11(19)9(5-18)21-13/h3-16,23,25H,17H2,1-2H3;3-14,16,21,23,34H,15H2,1-2H3;3-4,6,9,11,18-20H,5H2,1-2H3/t23-,25-,28-,29?;21-,23-,26-,27?;9-,11-,12-,13+/m111/s1.

What are the key properties of [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol?

[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol has a molecular weight of 1316.31 g/mol, XLogP of 7.63, 14 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol is sourced from PubChem (CID 123457297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).