(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol

C21H30F2N6O3 — CID 130418809

IUPAC(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCCC4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C21H30F2N6O3/c22-21(23)9-13(5-8-27-6-1-2-7-27)28(11-21)10-16-17(30)18(31)19(32-16)14-3-4-15-20(24)25-12-26-29(14)15/h3-4,12-13,16-19,30-31H,1-2,5-11H2,(H2,24,25,26)/t13-,16-,17-,18-,19+/m1/s1
InChIKeyHSDGJPGDVCFNPF-PYJZQUQOSA-N
MW452.51 g/mol
LogP0.67
Rot. Bonds6

About (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol

(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol (PubChem CID 130418809) has the molecular formula C21H30F2N6O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-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-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol
PubChem CID130418809
Molecular FormulaC21H30F2N6O3
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Name(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCCC4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C21H30F2N6O3/c22-21(23)9-13(5-8-27-6-1-2-7-27)28(11-21)10-16-17(30)18(31)19(32-16)14-3-4-15-20(24)25-12-26-29(14)15/h3-4,12-13,16-19,30-31H,1-2,5-11H2,(H2,24,25,26)/t13-,16-,17-,18-,19+/m1/s1
InChIKeyHSDGJPGDVCFNPF-PYJZQUQOSA-N
XLogP0.67
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-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-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-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-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol (CID 130418809) is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-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-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-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-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol is Nc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCCC4)[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-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol?
The InChIKey is HSDGJPGDVCFNPF-PYJZQUQOSA-N. The full InChI is InChI=1S/C21H30F2N6O3/c22-21(23)9-13(5-8-27-6-1-2-7-27)28(11-21)10-16-17(30)18(31)19(32-16)14-3-4-15-20(24)25-12-26-29(14)15/h3-4,12-13,16-19,30-31H,1-2,5-11H2,(H2,24,25,26)/t13-,16-,17-,18-,19+/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-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol?
(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol has a molecular weight of 452.51 g/mol, XLogP of 0.67, 6 rotatable bonds, 3 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-[[(2R)-4,4-difluoro-2-(2-pyrrolidin-1-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130418809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).