[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate

C17H19F2N5O4 — CID 169174945

IUPAC[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(OC(=O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1)C(F)F
InChIInChI=1S/C17H19F2N5O4/c1-16(2,14(18)19)28-15(25)26-8-17(7-20)6-5-12(27-17)10-3-4-11-13(21)22-9-23-24(10)11/h3-4,9,12,14H,5-6,8H2,1-2H3,(H2,21,22,23)
InChIKeyBRHIISOEYYEAST-UHFFFAOYSA-N
MW395.37 g/mol
LogP2.62
Rot. Bonds5

About [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate (PubChem CID 169174945) has the molecular formula C17H19F2N5O4 and a molecular weight of 395.37 g/mol. Its IUPAC name is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate.

Molecular Properties

Compound Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
PubChem CID169174945
Molecular FormulaC17H19F2N5O4
Molecular Weight395.37 g/mol
Exact Mass395.14
IUPAC Name[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
SMILESCC(C)(OC(=O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1)C(F)F
InChIInChI=1S/C17H19F2N5O4/c1-16(2,14(18)19)28-15(25)26-8-17(7-20)6-5-12(27-17)10-3-4-11-13(21)22-9-23-24(10)11/h3-4,9,12,14H,5-6,8H2,1-2H3,(H2,21,22,23)
InChIKeyBRHIISOEYYEAST-UHFFFAOYSA-N
XLogP2.62
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.37
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate with MolForge

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Related Compounds

[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 1-methylcyclopropane-1-carboxylate;2-methoxypropan-2-ol
CID 169174467
[(2R,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 3,3-dimethylcyclobutane-1-carboxylate
CID 169174649
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl hydrogen carbonate;oxolane
CID 169175006
[(3aS,4R,6S,6aS)-6-(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-4-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate
CID 170399722
[(2R,5R)-2-cyano-5-[4-(3,3-dimethylbutanoylamino)pyrrolo[2,1-f][1,2,4]triazin-7-yl]oxolan-2-yl]methyl 3,3-dimethylbutanoate
CID 169174451
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphite
CID 167478119
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl henicosyl hydrogen phosphate
CID 167477529
CID 169174604
CID 169174604
[(2S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl 2-methylpropanoate;bis(2-methylpropanoic acid)
CID 169174473
[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methyl oxan-4-yl carbonate
CID 170204341
methyl (2S)-2-[[(2S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-methyloxolan-2-yl]methoxymethylamino]propanoate
CID 166740422

Frequently Asked Questions

What is the IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate?
The IUPAC name of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate (CID 169174945) is [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate.
What is the SMILES notation for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate?
The canonical SMILES for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate is CC(C)(OC(=O)OCC1(C#N)CCC(c2ccc3c(N)ncnn23)O1)C(F)F.
What is the InChIKey of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate?
The InChIKey is BRHIISOEYYEAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N5O4/c1-16(2,14(18)19)28-15(25)26-8-17(7-20)6-5-12(27-17)10-3-4-11-13(21)22-9-23-24(10)11/h3-4,9,12,14H,5-6,8H2,1-2H3,(H2,21,22,23).
What are the key properties of [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate?
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate has a molecular weight of 395.37 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl (1,1-difluoro-2-methylpropan-2-yl) carbonate is sourced from PubChem (CID 169174945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).