(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol

C20H27F3N6O3 — CID 130418850

IUPAC(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4C(C(F)(F)F)CCC45CCNCC5)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C20H27F3N6O3/c21-20(22,23)14-3-4-19(5-7-25-8-6-19)28(14)9-13-15(30)16(31)17(32-13)11-1-2-12-18(24)26-10-27-29(11)12/h1-2,10,13-17,25,30-31H,3-9H2,(H2,24,26,27)/t13-,14?,15-,16-,17+/m1/s1
InChIKeyZXJLZRUUMLVJAC-GTGZTVCESA-N
MW456.47 g/mol
LogP0.62
Rot. Bonds3

About (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol

(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol (PubChem CID 130418850) has the molecular formula C20H27F3N6O3 and a molecular weight of 456.47 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
PubChem CID130418850
Molecular FormulaC20H27F3N6O3
Molecular Weight456.47 g/mol
Exact Mass456.21
IUPAC Name(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4C(C(F)(F)F)CCC45CCNCC5)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C20H27F3N6O3/c21-20(22,23)14-3-4-19(5-7-25-8-6-19)28(14)9-13-15(30)16(31)17(32-13)11-1-2-12-18(24)26-10-27-29(11)12/h1-2,10,13-17,25,30-31H,3-9H2,(H2,24,26,27)/t13-,14?,15-,16-,17+/m1/s1
InChIKeyZXJLZRUUMLVJAC-GTGZTVCESA-N
XLogP0.62
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.47
LogP ≤ 50.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol (CID 130418850) is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol is Nc1ncnn2c([C@@H]3O[C@H](CN4C(C(F)(F)F)CCC45CCNCC5)[C@@H](O)[C@H]3O)ccc12.
What is the InChIKey of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol?
The InChIKey is ZXJLZRUUMLVJAC-GTGZTVCESA-N. The full InChI is InChI=1S/C20H27F3N6O3/c21-20(22,23)14-3-4-19(5-7-25-8-6-19)28(14)9-13-15(30)16(31)17(32-13)11-1-2-12-18(24)26-10-27-29(11)12/h1-2,10,13-17,25,30-31H,3-9H2,(H2,24,26,27)/t13-,14?,15-,16-,17+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol?
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol has a molecular weight of 456.47 g/mol, XLogP of 0.62, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[2-(trifluoromethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130418850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).