[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate

C19H19FN4O6S — CID 51352971

IUPAC[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OS(=O)(=O)O)c(C)c34)ccc2[nH]1
InChIInChI=1S/C19H19FN4O6S/c1-10-6-13-14(23-10)4-5-15(17(13)20)29-19-18-12(3)16(7-24(18)22-9-21-19)28-8-11(2)30-31(25,26)27/h4-7,9,11,23H,8H2,1-3H3,(H,25,26,27)/t11-/m1/s1
InChIKeyQPCFTEORHPYSBL-LLVKDONJSA-N
MW450.45 g/mol
LogP3.35
Rot. Bonds7

About [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate

[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate (PubChem CID 51352971) has the molecular formula C19H19FN4O6S and a molecular weight of 450.45 g/mol. Its IUPAC name is [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate.

Molecular Properties

Compound Name[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate
PubChem CID51352971
Molecular FormulaC19H19FN4O6S
Molecular Weight450.45 g/mol
Exact Mass450.10
IUPAC Name[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate
SMILESCc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OS(=O)(=O)O)c(C)c34)ccc2[nH]1
InChIInChI=1S/C19H19FN4O6S/c1-10-6-13-14(23-10)4-5-15(17(13)20)29-19-18-12(3)16(7-24(18)22-9-21-19)28-8-11(2)30-31(25,26)27/h4-7,9,11,23H,8H2,1-3H3,(H,25,26,27)/t11-/m1/s1
InChIKeyQPCFTEORHPYSBL-LLVKDONJSA-N
XLogP3.35
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate?
The IUPAC name of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate (CID 51352971) is [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate.
What is the SMILES notation for [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate?
The canonical SMILES for [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate is Cc1cc2c(F)c(Oc3ncnn4cc(OC[C@@H](C)OS(=O)(=O)O)c(C)c34)ccc2[nH]1.
What is the InChIKey of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate?
The InChIKey is QPCFTEORHPYSBL-LLVKDONJSA-N. The full InChI is InChI=1S/C19H19FN4O6S/c1-10-6-13-14(23-10)4-5-15(17(13)20)29-19-18-12(3)16(7-24(18)22-9-21-19)28-8-11(2)30-31(25,26)27/h4-7,9,11,23H,8H2,1-3H3,(H,25,26,27)/t11-/m1/s1.
What are the key properties of [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate?
[(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate has a molecular weight of 450.45 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[(4-fluoro-2-methyl-1H-indol-5-yl)oxy]-5-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]oxypropan-2-yl] hydrogen sulfate is sourced from PubChem (CID 51352971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).