[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

C27H38F2N6O5 — CID 130418970

IUPAC[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](CN2CC(F)(F)CC23CCNCC3)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C27H38F2N6O5/c1-15(2)24(36)39-21-19(11-34-13-27(28,29)12-26(34)7-9-31-10-8-26)38-20(22(21)40-25(37)16(3)4)17-5-6-18-23(30)32-14-33-35(17)18/h5-6,14-16,19-22,31H,7-13H2,1-4H3,(H2,30,32,33)/t19-,20+,21-,22+/m1/s1
InChIKeyZROCSHXCYWVQGS-MBDNFAEBSA-N
MW564.63 g/mol
LogP2.35
Rot. Bonds7

About [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate

[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (PubChem CID 130418970) has the molecular formula C27H38F2N6O5 and a molecular weight of 564.63 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
PubChem CID130418970
Molecular FormulaC27H38F2N6O5
Molecular Weight564.63 g/mol
Exact Mass564.29
IUPAC Name[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
SMILESCC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](CN2CC(F)(F)CC23CCNCC3)O[C@H]1c1ccc2c(N)ncnn12
InChIInChI=1S/C27H38F2N6O5/c1-15(2)24(36)39-21-19(11-34-13-27(28,29)12-26(34)7-9-31-10-8-26)38-20(22(21)40-25(37)16(3)4)17-5-6-18-23(30)32-14-33-35(17)18/h5-6,14-16,19-22,31H,7-13H2,1-4H3,(H2,30,32,33)/t19-,20+,21-,22+/m1/s1
InChIKeyZROCSHXCYWVQGS-MBDNFAEBSA-N
XLogP2.35
TPSA133.31 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.63
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate with MolForge

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Related Compounds

[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(1-hydroxy-2-methylpropoxy)oxolan-3-yl] 2-methylpropanoate
CID 155122235
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
CID 130418785
7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
CID 145365080
[(2S,3S,4S,5R)-5-fluoro-5-(iodomethyl)-4-(2-methylpropanoyloxy)-2-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] 2-methylpropanoate
CID 170002683
tert-butyl 1-[[(3aS,4S,6R,6aR)-4-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-1,7-diazaspiro[3.5]nonane-7-carboxylate
CID 145365079
[(2R,3S,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-(fluoromethyl)-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 166753813
[(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
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyanooxolan-2-yl]methyl 2-methylpropanoate
CID 176928997
[(2R,3R,4R,5R)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 130418596
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 10264872
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-3-ethenyl-4-methyloxolan-2-yl]methanol
CID 90742959
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-ethyloxolane-3,4-diol
CID 118409921

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The IUPAC name of [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate (CID 130418970) is [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is CC(C)C(=O)O[C@@H]1[C@H](OC(=O)C(C)C)[C@@H](CN2CC(F)(F)CC23CCNCC3)O[C@H]1c1ccc2c(N)ncnn12.
What is the InChIKey of [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
The InChIKey is ZROCSHXCYWVQGS-MBDNFAEBSA-N. The full InChI is InChI=1S/C27H38F2N6O5/c1-15(2)24(36)39-21-19(11-34-13-27(28,29)12-26(34)7-9-31-10-8-26)38-20(22(21)40-25(37)16(3)4)17-5-6-18-23(30)32-14-33-35(17)18/h5-6,14-16,19-22,31H,7-13H2,1-4H3,(H2,30,32,33)/t19-,20+,21-,22+/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate?
[(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate has a molecular weight of 564.63 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate is sourced from PubChem (CID 130418970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).