[(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C23H23N5O5 — CID 51034558

IUPAC[(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@@H](COC(=O)c3ccccc3)OC(C#N)(c3ccc4c(N)ncnn34)[C@]2(C)O1
InChIInChI=1S/C23H23N5O5/c1-21(2)32-18-16(11-30-20(29)14-7-5-4-6-8-14)31-23(12-24,22(18,3)33-21)17-10-9-15-19(25)26-13-27-28(15)17/h4-10,13,16,18H,11H2,1-3H3,(H2,25,26,27)/t16-,18-,22-,23?/m1/s1
InChIKeyPYXOMYLZRUWLLN-UQAALZJESA-N
MW449.47 g/mol
LogP2.20
Rot. Bonds4

About [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 51034558) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

Compound Name[(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
PubChem CID51034558
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name[(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
SMILESCC1(C)O[C@@H]2[C@@H](COC(=O)c3ccccc3)OC(C#N)(c3ccc4c(N)ncnn34)[C@]2(C)O1
InChIInChI=1S/C23H23N5O5/c1-21(2)32-18-16(11-30-20(29)14-7-5-4-6-8-14)31-23(12-24,22(18,3)33-21)17-10-9-15-19(25)26-13-27-28(15)17/h4-10,13,16,18H,11H2,1-3H3,(H2,25,26,27)/t16-,18-,22-,23?/m1/s1
InChIKeyPYXOMYLZRUWLLN-UQAALZJESA-N
XLogP2.20
TPSA133.99 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate with MolForge

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Related Compounds

[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-benzoylperoxy-4-fluoro-5-hydroxy-4-methyloxolan-2-yl]methyl benzoate
CID 163501602
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methyl phenyl hydrogen phosphate
CID 51041120
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl hexanoate
CID 162741410
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-benzoyloxy-5-cyano-2-(hydroxymethyl)oxolan-3-yl] benzoate
CID 172874216
[(3aR,4R,6S,6aS)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-6-fluoro-2-methoxy-3a,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 138472805
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2-oxo-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2S)-2-amino-2-phenylacetate
CID 171589472
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl (2R)-2-cyclohexylpropanoate
CID 166531076
[(2R,3R,4R)-3-benzoyloxy-5-cyano-4-fluoro-4-methyl-5-(4-methylpyrrolo[1,2-b]pyridazin-7-yl)oxolan-2-yl]methyl benzoate;[(2R,3R,4R)-3-benzoyloxy-4-fluoro-5-hydroxy-4-methyl-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl benzoate;(2S,3R,4R,5R)-3-fluoro-5-(hydroxymethyl)-3-methyl-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolane-2,4-diol
CID 123457297
[(3aR,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2,4-trimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate
CID 170194596
tris((3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-ethyl-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxole-4-carbonitrile);(2R,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3,4-dimethyl-3-triethylsilyloxy-5-(triethylsilyloxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-methyl-3,4-bis(prop-2-enoxy)-5-(prop-2-enoxymethyl)oxolane-2-carbonitrile
CID 161469917
[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-6-yl]methyl 2,2-dimethylpropanoate;(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-6-(hydroxymethyl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4-carbonitrile;2,2-dimethylpropanoyl 2,2-dimethylpropanoate
CID 165108184
ethyl (2S)-2-[[[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
CID 58059509

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The IUPAC name of [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 51034558) is [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.
What is the SMILES notation for [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The canonical SMILES for [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is CC1(C)O[C@@H]2[C@@H](COC(=O)c3ccccc3)OC(C#N)(c3ccc4c(N)ncnn34)[C@]2(C)O1.
What is the InChIKey of [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
The InChIKey is PYXOMYLZRUWLLN-UQAALZJESA-N. The full InChI is InChI=1S/C23H23N5O5/c1-21(2)32-18-16(11-30-20(29)14-7-5-4-6-8-14)31-23(12-24,22(18,3)33-21)17-10-9-15-19(25)26-13-27-28(15)17/h4-10,13,16,18H,11H2,1-3H3,(H2,25,26,27)/t16-,18-,22-,23?/m1/s1.
What are the key properties of [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?
[(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 449.47 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-4-cyano-2,2,3a-trimethyl-6,6a-dihydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 51034558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).