[(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate

C20H25FIN3O5 — CID 170002683

IUPAC[(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate
SMILESCc1ncnn2c([C@@H]3O[C@](F)(CI)[C@@H](OC(=O)C(C)C)[C@H]3OC(=O)C(C)C)ccc12
InChIInChI=1S/C20H25FIN3O5/c1-10(2)18(26)28-16-15(14-7-6-13-12(5)23-9-24-25(13)14)30-20(21,8-22)17(16)29-19(27)11(3)4/h6-7,9-11,15-17H,8H2,1-5H3/t15-,16-,17-,20+/m0/s1
InChIKeyMELDMQSUQXKZCZ-OGNFBWPZSA-N
MW533.34 g/mol
LogP3.35
Rot. Bonds6

About [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate

[(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate (PubChem CID 170002683) has the molecular formula C20H25FIN3O5 and a molecular weight of 533.34 g/mol. Its IUPAC name is [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate
PubChem CID170002683
Molecular FormulaC20H25FIN3O5
Molecular Weight533.34 g/mol
Exact Mass533.08
IUPAC Name[(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate
SMILESCc1ncnn2c([C@@H]3O[C@](F)(CI)[C@@H](OC(=O)C(C)C)[C@H]3OC(=O)C(C)C)ccc12
InChIInChI=1S/C20H25FIN3O5/c1-10(2)18(26)28-16-15(14-7-6-13-12(5)23-9-24-25(13)14)30-20(21,8-22)17(16)29-19(27)11(3)4/h6-7,9-11,15-17H,8H2,1-5H3/t15-,16-,17-,20+/m0/s1
InChIKeyMELDMQSUQXKZCZ-OGNFBWPZSA-N
XLogP3.35
TPSA92.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.34
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate (CID 170002683) is [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate is Cc1ncnn2c([C@@H]3O[C@](F)(CI)[C@@H](OC(=O)C(C)C)[C@H]3OC(=O)C(C)C)ccc12.
What is the InChIKey of [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate?
The InChIKey is MELDMQSUQXKZCZ-OGNFBWPZSA-N. The full InChI is InChI=1S/C20H25FIN3O5/c1-10(2)18(26)28-16-15(14-7-6-13-12(5)23-9-24-25(13)14)30-20(21,8-22)17(16)29-19(27)11(3)4/h6-7,9-11,15-17H,8H2,1-5H3/t15-,16-,17-,20+/m0/s1.
What are the key properties of [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate?
[(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 533.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 170002683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).