[(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

C24H33N5O6 — CID 170056075

IUPAC[(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCCCCCOC(=O)Nc1ncnn2c([C@@]3(C#N)CC[C@@H](COCOC(=O)C(C)(C)C)O3)ccc12
InChIInChI=1S/C24H33N5O6/c1-5-6-7-12-33-22(31)28-20-18-8-9-19(29(18)27-15-26-20)24(14-25)11-10-17(35-24)13-32-16-34-21(30)23(2,3)4/h8-9,15,17H,5-7,10-13,16H2,1-4H3,(H,26,27,28,31)/t17-,24-/m0/s1
InChIKeyJZOOLQGXCGJYOU-XDHUDOTRSA-N
MW487.56 g/mol
LogP3.93
Rot. Bonds10

About [(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate

[(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate (PubChem CID 170056075) has the molecular formula C24H33N5O6 and a molecular weight of 487.56 g/mol. Its IUPAC name is [(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
PubChem CID170056075
Molecular FormulaC24H33N5O6
Molecular Weight487.56 g/mol
Exact Mass487.24
IUPAC Name[(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate
SMILESCCCCCOC(=O)Nc1ncnn2c([C@@]3(C#N)CC[C@@H](COCOC(=O)C(C)(C)C)O3)ccc12
InChIInChI=1S/C24H33N5O6/c1-5-6-7-12-33-22(31)28-20-18-8-9-19(29(18)27-15-26-20)24(14-25)11-10-17(35-24)13-32-16-34-21(30)23(2,3)4/h8-9,15,17H,5-7,10-13,16H2,1-4H3,(H,26,27,28,31)/t17-,24-/m0/s1
InChIKeyJZOOLQGXCGJYOU-XDHUDOTRSA-N
XLogP3.93
TPSA137.07 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.56
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(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
[(2S)-5-cyano-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
CID 170056942
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl propanoate
CID 166531031
pentyl N-[7-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 166531166
pentyl N-[7-[(2R,3R,4S,5R)-2-cyano-5-[dideuterio(hydroxy)methyl]-3,4-dihydroxyoxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamate
CID 168841133
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3-methylbutanoate
CID 166530782
[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 2-methylpropanoate
CID 162741427
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 propanoate;propanoic acid
CID 170613945
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyanooxolan-2-yl]methyl 3-methylbutanoate
CID 166530725
[7-[(2R,5R)-2-cyano-5-[(2-cyclohexyl-2-methylpropanoyl)oxymethyl]-3,4-bis(trimethylsilyloxy)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 174094584

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(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) is [(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is CCCCCOC(=O)Nc1ncnn2c([C@@]3(C#N)CC[C@@H](COCOC(=O)C(C)(C)C)O3)ccc12.
What is the InChIKey of [(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
The InChIKey is JZOOLQGXCGJYOU-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H33N5O6/c1-5-6-7-12-33-22(31)28-20-18-8-9-19(29(18)27-15-26-20)24(14-25)11-10-17(35-24)13-32-16-34-21(30)23(2,3)4/h8-9,15,17H,5-7,10-13,16H2,1-4H3,(H,26,27,28,31)/t17-,24-/m0/s1.
What are the key properties of [(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate?
[(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate has a molecular weight of 487.56 g/mol, XLogP of 3.93, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-cyano-5-[4-(pentoxycarbonylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methoxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 170056075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).