[(2R,3R,4R,5S)-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

C27H24FN3O6 — CID 58195121

IUPAC[(2R,3R,4R,5S)-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
SMILESCc1ncnn2c([C@]3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12
InChIInChI=1S/C27H24FN3O6/c1-17-20-13-14-22(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/h3-14,16,21,23,34H,15H2,1-2H3/t21-,23-,26-,27+/m1/s1
InChIKeySUIFGLJTGAJQMR-RXDRQECZSA-N
MW505.50 g/mol
LogP3.39
Rot. Bonds6

About [(2R,3R,4R,5S)-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

[(2R,3R,4R,5S)-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 (PubChem CID 58195121) has the molecular formula C27H24FN3O6 and a molecular weight of 505.50 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-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.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-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
PubChem CID58195121
Molecular FormulaC27H24FN3O6
Molecular Weight505.50 g/mol
Exact Mass505.16
IUPAC Name[(2R,3R,4R,5S)-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
SMILESCc1ncnn2c([C@]3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12
InChIInChI=1S/C27H24FN3O6/c1-17-20-13-14-22(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/h3-14,16,21,23,34H,15H2,1-2H3/t21-,23-,26-,27+/m1/s1
InChIKeySUIFGLJTGAJQMR-RXDRQECZSA-N
XLogP3.39
TPSA112.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4R,5S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-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?
The IUPAC name of [(2R,3R,4R,5S)-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 (CID 58195121) is [(2R,3R,4R,5S)-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.
What is the SMILES notation for [(2R,3R,4R,5S)-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?
The canonical SMILES for [(2R,3R,4R,5S)-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 is Cc1ncnn2c([C@]3(O)O[C@H](COC(=O)c4ccccc4)[C@@H](OC(=O)c4ccccc4)[C@@]3(C)F)ccc12.
What is the InChIKey of [(2R,3R,4R,5S)-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?
The InChIKey is SUIFGLJTGAJQMR-RXDRQECZSA-N. The full InChI is InChI=1S/C27H24FN3O6/c1-17-20-13-14-22(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/h3-14,16,21,23,34H,15H2,1-2H3/t21-,23-,26-,27+/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-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?
[(2R,3R,4R,5S)-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 has a molecular weight of 505.50 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-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 is sourced from PubChem (CID 58195121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).