[(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate

C25H27N5O6 — CID 174107670

IUPAC[(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
SMILESCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@@H](COC(=O)Cc4ccccc4)C[C@H]3O)ccc12
InChIInChI=1S/C25H27N5O6/c1-24(2,34-3)23(33)29-22-18-9-10-19(30(18)28-15-27-22)25(14-26)20(31)12-17(36-25)13-35-21(32)11-16-7-5-4-6-8-16/h4-10,15,17,20,31H,11-13H2,1-3H3,(H,27,28,29,33)/t17-,20-,25+/m1/s1
InChIKeyXQESWRMOPMZJOH-CVBYOTHMSA-N
MW493.52 g/mol
LogP1.75
Rot. Bonds8

About [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate

[(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate (PubChem CID 174107670) has the molecular formula C25H27N5O6 and a molecular weight of 493.52 g/mol. Its IUPAC name is [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate.

Molecular Properties

Compound Name[(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
PubChem CID174107670
Molecular FormulaC25H27N5O6
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name[(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate
SMILESCOC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@@H](COC(=O)Cc4ccccc4)C[C@H]3O)ccc12
InChIInChI=1S/C25H27N5O6/c1-24(2,34-3)23(33)29-22-18-9-10-19(30(18)28-15-27-22)25(14-26)20(31)12-17(36-25)13-35-21(32)11-16-7-5-4-6-8-16/h4-10,15,17,20,31H,11-13H2,1-3H3,(H,27,28,29,33)/t17-,20-,25+/m1/s1
InChIKeyXQESWRMOPMZJOH-CVBYOTHMSA-N
XLogP1.75
TPSA148.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate?
The IUPAC name of [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate (CID 174107670) is [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate.
What is the SMILES notation for [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate?
The canonical SMILES for [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate is COC(C)(C)C(=O)Nc1ncnn2c([C@]3(C#N)O[C@@H](COC(=O)Cc4ccccc4)C[C@H]3O)ccc12.
What is the InChIKey of [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate?
The InChIKey is XQESWRMOPMZJOH-CVBYOTHMSA-N. The full InChI is InChI=1S/C25H27N5O6/c1-24(2,34-3)23(33)29-22-18-9-10-19(30(18)28-15-27-22)25(14-26)20(31)12-17(36-25)13-35-21(32)11-16-7-5-4-6-8-16/h4-10,15,17,20,31H,11-13H2,1-3H3,(H,27,28,29,33)/t17-,20-,25+/m1/s1.
What are the key properties of [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate?
[(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate has a molecular weight of 493.52 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4R,5R)-5-cyano-4-hydroxy-5-[4-[(2-methoxy-2-methylpropanoyl)amino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 2-phenylacetate is sourced from PubChem (CID 174107670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).