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

C19H26F2N6O3 — CID 130418854

IUPAC(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)CC45CCNCC5)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C19H26F2N6O3/c20-19(21)8-18(3-5-23-6-4-18)26(9-19)7-13-14(28)15(29)16(30-13)11-1-2-12-17(22)24-10-25-27(11)12/h1-2,10,13-16,23,28-29H,3-9H2,(H2,22,24,25)/t13-,14-,15-,16+/m1/s1
InChIKeySJVYGOLQKXLYBV-FPCVCCKLSA-N
MW424.45 g/mol
LogP-0.06
Rot. Bonds3

About (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[(3,3-difluoro-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-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol (PubChem CID 130418854) has the molecular formula C19H26F2N6O3 and a molecular weight of 424.45 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[(3,3-difluoro-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-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
PubChem CID130418854
Molecular FormulaC19H26F2N6O3
Molecular Weight424.45 g/mol
Exact Mass424.20
IUPAC Name(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)CC45CCNCC5)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C19H26F2N6O3/c20-19(21)8-18(3-5-23-6-4-18)26(9-19)7-13-14(28)15(29)16(30-13)11-1-2-12-17(22)24-10-25-27(11)12/h1-2,10,13-16,23,28-29H,3-9H2,(H2,22,24,25)/t13-,14-,15-,16+/m1/s1
InChIKeySJVYGOLQKXLYBV-FPCVCCKLSA-N
XLogP-0.06
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 5-0.06
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-[(3,3-difluoro-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-[(3,3-difluoro-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-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol (CID 130418854) is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[(3,3-difluoro-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-[(3,3-difluoro-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-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol is Nc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)CC45CCNCC5)[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-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol?
The InChIKey is SJVYGOLQKXLYBV-FPCVCCKLSA-N. The full InChI is InChI=1S/C19H26F2N6O3/c20-19(21)8-18(3-5-23-6-4-18)26(9-19)7-13-14(28)15(29)16(30-13)11-1-2-12-17(22)24-10-25-27(11)12/h1-2,10,13-16,23,28-29H,3-9H2,(H2,22,24,25)/t13-,14-,15-,16+/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-[(3,3-difluoro-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-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol has a molecular weight of 424.45 g/mol, XLogP of -0.06, 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-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol is sourced from PubChem (CID 130418854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).