[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

C22H29N5O7 — CID 167257744

IUPAC[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](OCOC(=O)C(C)(C)C)[C@H]3O)ccc12
InChIInChI=1S/C22H29N5O7/c1-5-6-16(29)26-19-13-7-8-15(27(13)25-11-24-19)22(10-23)18(30)17(14(9-28)34-22)32-12-33-20(31)21(2,3)4/h7-8,11,14,17-18,28,30H,5-6,9,12H2,1-4H3,(H,24,25,26,29)/t14-,17-,18-,22+/m1/s1
InChIKeyVCSDFLZJFRMORV-YEZBQYDXSA-N
MW475.50 g/mol
LogP0.87
Rot. Bonds8

About [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate

[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 167257744) has the molecular formula C22H29N5O7 and a molecular weight of 475.50 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
PubChem CID167257744
Molecular FormulaC22H29N5O7
Molecular Weight475.50 g/mol
Exact Mass475.21
IUPAC Name[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
SMILESCCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](OCOC(=O)C(C)(C)C)[C@H]3O)ccc12
InChIInChI=1S/C22H29N5O7/c1-5-6-16(29)26-19-13-7-8-15(27(13)25-11-24-19)22(10-23)18(30)17(14(9-28)34-22)32-12-33-20(31)21(2,3)4/h7-8,11,14,17-18,28,30H,5-6,9,12H2,1-4H3,(H,24,25,26,29)/t14-,17-,18-,22+/m1/s1
InChIKeyVCSDFLZJFRMORV-YEZBQYDXSA-N
XLogP0.87
TPSA168.30 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.50
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-methylpropanoate
CID 167257928
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate
CID 166530735
[7-[(2R,3R,4S,5R)-2-cyano-4-(1-cyclohexylpropan-2-yloxy)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]carbamoyloxymethyl 2,2-dimethylpropanoate
CID 166530718
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-3-propanoyloxyoxolan-2-yl]methyl (2S)-2,3-dimethylbutanoate
CID 170054877
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-3,4-dihydroxyoxolan-2-yl]methyl 2-phenylacetate
CID 167334662
[(2R,3S,4R,5R)-5-[4-[[(2S)-2-amino-3-methylbutanoyl]amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] propanoate
CID 167258814
[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] 2-methylpropanoate
CID 170056368
N-[7-[(2R,3R,4S,5S)-2-cyano-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-2-(2-oxopropoxy)acetamide
CID 170107007
[(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]oxymethyl 2,2-dimethylpropanoate
CID 170258321
[(2R,3S,4R,5S)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-4-hydroxy-2-(hydroxymethyl)-5-methyloxolan-3-yl] propanoate
CID 170056350
[(2R,3S,4R,5R)-5-cyano-3,4-dihydroxy-5-[4-(pentanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
CID 166530751
[(2R,3S,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
CID 171807893

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate (CID 167257744) is [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is CCCC(=O)Nc1ncnn2c([C@]3(C#N)O[C@H](CO)[C@@H](OCOC(=O)C(C)(C)C)[C@H]3O)ccc12.
What is the InChIKey of [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is VCSDFLZJFRMORV-YEZBQYDXSA-N. The full InChI is InChI=1S/C22H29N5O7/c1-5-6-16(29)26-19-13-7-8-15(27(13)25-11-24-19)22(10-23)18(30)17(14(9-28)34-22)32-12-33-20(31)21(2,3)4/h7-8,11,14,17-18,28,30H,5-6,9,12H2,1-4H3,(H,24,25,26,29)/t14-,17-,18-,22+/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate?
[(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 475.50 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-[4-(butanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-cyano-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 167257744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).