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

C24H33F5N6O3 — CID 130418826

IUPAC2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol
SMILESCC(C)(O)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CC(F)(F)CC12CCN(CC(F)(F)F)CC2
InChIInChI=1S/C24H33F5N6O3/c1-21(2,36)38-18-9-17(15-3-4-16-20(30)31-14-32-35(15)16)37-19(18)10-34-12-23(25,26)11-22(34)5-7-33(8-6-22)13-24(27,28)29/h3-4,14,17-19,36H,5-13H2,1-2H3,(H2,30,31,32)/t17-,18+,19-/m1/s1
InChIKeyPZDYPSHQTGICAB-CEXWTWQISA-N
MW548.56 g/mol
LogP2.99
Rot. Bonds6

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

2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol (PubChem CID 130418826) has the molecular formula C24H33F5N6O3 and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol
PubChem CID130418826
Molecular FormulaC24H33F5N6O3
Molecular Weight548.56 g/mol
Exact Mass548.25
IUPAC Name2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol
SMILESCC(C)(O)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CC(F)(F)CC12CCN(CC(F)(F)F)CC2
InChIInChI=1S/C24H33F5N6O3/c1-21(2,36)38-18-9-17(15-3-4-16-20(30)31-14-32-35(15)16)37-19(18)10-34-12-23(25,26)11-22(34)5-7-33(8-6-22)13-24(27,28)29/h3-4,14,17-19,36H,5-13H2,1-2H3,(H2,30,31,32)/t17-,18+,19-/m1/s1
InChIKeyPZDYPSHQTGICAB-CEXWTWQISA-N
XLogP2.99
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.56
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol?
The IUPAC name of 2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol (CID 130418826) is 2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol?
The canonical SMILES for 2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol is CC(C)(O)O[C@H]1C[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CC(F)(F)CC12CCN(CC(F)(F)F)CC2.
What is the InChIKey of 2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol?
The InChIKey is PZDYPSHQTGICAB-CEXWTWQISA-N. The full InChI is InChI=1S/C24H33F5N6O3/c1-21(2,36)38-18-9-17(15-3-4-16-20(30)31-14-32-35(15)16)37-19(18)10-34-12-23(25,26)11-22(34)5-7-33(8-6-22)13-24(27,28)29/h3-4,14,17-19,36H,5-13H2,1-2H3,(H2,30,31,32)/t17-,18+,19-/m1/s1.
What are the key properties of 2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol?
2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol has a molecular weight of 548.56 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S,5R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 130418826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).