[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate

C25H33N5O4 — CID 170056942

IUPAC[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
SMILESCCCCC(=O)Nc1ncnn2c(C3(C#N)CC[C@@H](COC(=O)CC4CCCCC4)O3)ccc12
InChIInChI=1S/C25H33N5O4/c1-2-3-9-22(31)29-24-20-10-11-21(30(20)28-17-27-24)25(16-26)13-12-19(34-25)15-33-23(32)14-18-7-5-4-6-8-18/h10-11,17-19H,2-9,12-15H2,1H3,(H,27,28,29,31)/t19-,25?/m0/s1
InChIKeyCBOYKWXMZBKTDM-UBDBMELISA-N
MW467.57 g/mol
LogP4.27
Rot. Bonds9

About [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate

[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate (PubChem CID 170056942) has the molecular formula C25H33N5O4 and a molecular weight of 467.57 g/mol. Its IUPAC name is [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate.

Molecular Properties

Compound Name[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
PubChem CID170056942
Molecular FormulaC25H33N5O4
Molecular Weight467.57 g/mol
Exact Mass467.25
IUPAC Name[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
SMILESCCCCC(=O)Nc1ncnn2c(C3(C#N)CC[C@@H](COC(=O)CC4CCCCC4)O3)ccc12
InChIInChI=1S/C25H33N5O4/c1-2-3-9-22(31)29-24-20-10-11-21(30(20)28-17-27-24)25(16-26)13-12-19(34-25)15-33-23(32)14-18-7-5-4-6-8-18/h10-11,17-19H,2-9,12-15H2,1H3,(H,27,28,29,31)/t19-,25?/m0/s1
InChIKeyCBOYKWXMZBKTDM-UBDBMELISA-N
XLogP4.27
TPSA118.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate with MolForge

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Related Compounds

N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]butanamide;2-cyclohexylacetic acid
CID 166531404
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-cyclohexylacetate;hydroxymethyl 2,2-dimethylpropanoate
CID 166530973
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl propanoate;propanoic acid
CID 170613945
[(2R,4R,5R)-5-[4-[(2-butoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxyoxolan-2-yl]methyl 2-cycloheptylacetate
CID 174107739
[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl (2S)-2-amino-3-methylbutanoate
CID 170056085
N-[7-[2-cyano-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3-methylbutanamide;propanoic acid
CID 166530938
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
CID 166530725
[(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 170056075
[(2S,5R)-5-cyano-5-[4-[3-(4-fluorophenyl)propanoylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
CID 170056115
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 162741427
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 2-aminoacetate;[5-cyano-5-[4-(methylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-amino-3-methylbutanoate;bis(2-methylpropanoic acid);propane
CID 170613942
[(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

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate?
The IUPAC name of [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate (CID 170056942) is [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate.
What is the SMILES notation for [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate?
The canonical SMILES for [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate is CCCCC(=O)Nc1ncnn2c(C3(C#N)CC[C@@H](COC(=O)CC4CCCCC4)O3)ccc12.
What is the InChIKey of [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate?
The InChIKey is CBOYKWXMZBKTDM-UBDBMELISA-N. The full InChI is InChI=1S/C25H33N5O4/c1-2-3-9-22(31)29-24-20-10-11-21(30(20)28-17-27-24)25(16-26)13-12-19(34-25)15-33-23(32)14-18-7-5-4-6-8-18/h10-11,17-19H,2-9,12-15H2,1H3,(H,27,28,29,31)/t19-,25?/m0/s1.
What are the key properties of [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate?
[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate has a molecular weight of 467.57 g/mol, XLogP of 4.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate is sourced from PubChem (CID 170056942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).