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

C25H35F5N6O3 — CID 130418818

IUPAC2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CC(F)(F)CC12CCN(CC(F)(F)F)CC2
InChIInChI=1S/C25H35F5N6O3/c1-15-18(10-35-12-24(26,27)11-23(35)6-8-34(9-7-23)13-25(28,29)30)38-20(19(15)39-22(2,3)37)16-4-5-17-21(31)32-14-33-36(16)17/h4-5,14-15,18-20,37H,6-13H2,1-3H3,(H2,31,32,33)/t15-,18-,19-,20+/m1/s1
InChIKeyBAXRTSHANKTMCM-XLNTUCKNSA-N
MW562.58 g/mol
LogP3.24
Rot. Bonds6

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

2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol (PubChem CID 130418818) has the molecular formula C25H35F5N6O3 and a molecular weight of 562.58 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol
PubChem CID130418818
Molecular FormulaC25H35F5N6O3
Molecular Weight562.58 g/mol
Exact Mass562.27
IUPAC Name2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol
SMILESC[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CC(F)(F)CC12CCN(CC(F)(F)F)CC2
InChIInChI=1S/C25H35F5N6O3/c1-15-18(10-35-12-24(26,27)11-23(35)6-8-34(9-7-23)13-25(28,29)30)38-20(19(15)39-22(2,3)37)16-4-5-17-21(31)32-14-33-36(16)17/h4-5,14-15,18-20,37H,6-13H2,1-3H3,(H2,31,32,33)/t15-,18-,19-,20+/m1/s1
InChIKeyBAXRTSHANKTMCM-XLNTUCKNSA-N
XLogP3.24
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.58
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
The IUPAC name of 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol (CID 130418818) is 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol.
What is the SMILES notation for 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
The canonical SMILES for 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol is C[C@H]1[C@@H](OC(C)(C)O)[C@H](c2ccc3c(N)ncnn23)O[C@@H]1CN1CC(F)(F)CC12CCN(CC(F)(F)F)CC2.
What is the InChIKey of 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
The InChIKey is BAXRTSHANKTMCM-XLNTUCKNSA-N. The full InChI is InChI=1S/C25H35F5N6O3/c1-15-18(10-35-12-24(26,27)11-23(35)6-8-34(9-7-23)13-25(28,29)30)38-20(19(15)39-22(2,3)37)16-4-5-17-21(31)32-14-33-36(16)17/h4-5,14-15,18-20,37H,6-13H2,1-3H3,(H2,31,32,33)/t15-,18-,19-,20+/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol?
2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol has a molecular weight of 562.58 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[3,3-difluoro-8-(2,2,2-trifluoroethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]-4-methyloxolan-3-yl]oxypropan-2-ol is sourced from PubChem (CID 130418818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).