[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate

C24H30N4O6 — CID 170258311

IUPAC[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(C)ncnn23)O[C@@H]1COC(=O)CC1CCCCC1
InChIInChI=1S/C24H30N4O6/c1-3-20(29)33-22-18(12-32-21(30)11-16-7-5-4-6-8-16)34-24(13-25,23(22)31)19-10-9-17-15(2)26-14-27-28(17)19/h9-10,14,16,18,22-23,31H,3-8,11-12H2,1-2H3/t18-,22-,23-,24+/m1/s1
InChIKeyVSRFRGIFWIEFFD-WJXFIBLPSA-N
MW470.53 g/mol
LogP2.35
Rot. Bonds7

About [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate

[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate (PubChem CID 170258311) has the molecular formula C24H30N4O6 and a molecular weight of 470.53 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate
PubChem CID170258311
Molecular FormulaC24H30N4O6
Molecular Weight470.53 g/mol
Exact Mass470.22
IUPAC Name[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate
SMILESCCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(C)ncnn23)O[C@@H]1COC(=O)CC1CCCCC1
InChIInChI=1S/C24H30N4O6/c1-3-20(29)33-22-18(12-32-21(30)11-16-7-5-4-6-8-16)34-24(13-25,23(22)31)19-10-9-17-15(2)26-14-27-28(17)19/h9-10,14,16,18,22-23,31H,3-8,11-12H2,1-2H3/t18-,22-,23-,24+/m1/s1
InChIKeyVSRFRGIFWIEFFD-WJXFIBLPSA-N
XLogP2.35
TPSA136.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-[2-[4-(trifluoromethyl)cyclohexyl]acetyl]oxyoxolan-2-yl]methyl 2-[4-(trifluoromethyl)cyclohexyl]acetate
CID 170258345
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054948
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl (2R)-2-amino-3,3-dimethylbutanoate
CID 167259073
[(2R,3S,4R,5R)-5-(4-acetamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3-(2-cyclohexylacetyl)oxy-4-hydroxyoxolan-2-yl]methyl 2-amino-3,3-dimethylbutanoate
CID 170063492
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-[(2-hydroxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 169234505
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3,3-trimethylbutanoate
CID 170054997
[(2R,3S,4R)-5-(4-benzamidopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
CID 170056944
[(2R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
CID 174107790
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclobutylacetyl)oxymethyl]-4-hydroxy-5-[4-[[(2S)-2-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2R)-2-amino-3,3-dimethylbutanoate
CID 176828257
[(2R,3S,4R,5R)-5-cyano-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(2-phenylacetyl)oxymethyl]oxolan-3-yl] (2S)-2-amino-3-methylbutanoate
CID 170258316
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-cyclohexylacetate
CID 166530815
[(3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-[4-(prop-1-en-2-yloxymethoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-3-yl] (2S)-2-amino-3,3-dimethylbutanoate
CID 166531133

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate (CID 170258311) is [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate is CCC(=O)O[C@H]1[C@@H](O)[C@](C#N)(c2ccc3c(C)ncnn23)O[C@@H]1COC(=O)CC1CCCCC1.
What is the InChIKey of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate?
The InChIKey is VSRFRGIFWIEFFD-WJXFIBLPSA-N. The full InChI is InChI=1S/C24H30N4O6/c1-3-20(29)33-22-18(12-32-21(30)11-16-7-5-4-6-8-16)34-24(13-25,23(22)31)19-10-9-17-15(2)26-14-27-28(17)19/h9-10,14,16,18,22-23,31H,3-8,11-12H2,1-2H3/t18-,22-,23-,24+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate?
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate has a molecular weight of 470.53 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate is sourced from PubChem (CID 170258311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).