ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate

C27H31FN5O7P — CID 58039294

About ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate (PubChem CID 58039294) has the molecular formula C27H31FN5O7P and a molecular weight of 587.55 g/mol. Its IUPAC name is ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate
• PubChem CID: 58039294
• Molecular Formula: C27H31FN5O7P
• Molecular Weight: 587.55 g/mol
• Exact Mass: 587.19
• IUPAC Name: ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate
• SMILES: CCOC(=O)[C@@H]1CCCN1P(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1
• InChI: InChI=1S/C27H31FN5O7P/c1-4-37-25(35)21-11-8-14-32(21)41(36,40-19-9-6-5-7-10-19)38-15-22-24(34)26(3,28)27(16-29,39-22)23-13-12-20-18(2)30-17-31-33(20)23/h5-7,9-10,12-13,17,21-22,24,34H,4,8,11,14-15H2,1-3H3/t21-,22+,24+,26+,27-,41?/m0/s1
• InChIKey: JJPWVBQPWGDPTP-YVHVYDCXSA-N
• XLogP: 3.48
• TPSA: 148.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.55
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

The IUPAC name of ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate (CID 58039294) is ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate.

What is the SMILES notation for ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

The canonical SMILES for ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1P(=O)(OC[C@H]1O[C@@](C#N)(c2ccc3c(C)ncnn23)[C@](C)(F)[C@@H]1O)Oc1ccccc1.

What is the InChIKey of ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

The InChIKey is JJPWVBQPWGDPTP-YVHVYDCXSA-N. The full InChI is InChI=1S/C27H31FN5O7P/c1-4-37-25(35)21-11-8-14-32(21)41(36,40-19-9-6-5-7-10-19)38-15-22-24(34)26(3,28)27(16-29,39-22)23-13-12-20-18(2)30-17-31-33(20)23/h5-7,9-10,12-13,17,21-22,24,34H,4,8,11,14-15H2,1-3H3/t21-,22+,24+,26+,27-,41?/m0/s1.

What are the key properties of ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate?

ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate has a molecular weight of 587.55 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-1-[[(2R,3R,4R,5R)-5-cyano-4-fluoro-3-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methoxy-phenoxyphosphoryl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58039294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).