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

C21H30F2N6O4 — CID 130418808

IUPAC(2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCOCC4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C21H30F2N6O4/c22-21(23)9-13(3-4-27-5-7-32-8-6-27)28(11-21)10-16-17(30)18(31)19(33-16)14-1-2-15-20(24)25-12-26-29(14)15/h1-2,12-13,16-19,30-31H,3-11H2,(H2,24,25,26)/t13-,16-,17-,18-,19+/m1/s1
InChIKeyHBKMEEMPHDGKFJ-PYJZQUQOSA-N
MW468.51 g/mol
LogP-0.09
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-morpholin-4-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-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol (PubChem CID 130418808) has the molecular formula C21H30F2N6O4 and a molecular weight of 468.51 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-morpholin-4-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-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol
PubChem CID130418808
Molecular FormulaC21H30F2N6O4
Molecular Weight468.51 g/mol
Exact Mass468.23
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-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol
SMILESNc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCOCC4)[C@@H](O)[C@H]3O)ccc12
InChIInChI=1S/C21H30F2N6O4/c22-21(23)9-13(3-4-27-5-7-32-8-6-27)28(11-21)10-16-17(30)18(31)19(33-16)14-1-2-15-20(24)25-12-26-29(14)15/h1-2,12-13,16-19,30-31H,3-11H2,(H2,24,25,26)/t13-,16-,17-,18-,19+/m1/s1
InChIKeyHBKMEEMPHDGKFJ-PYJZQUQOSA-N
XLogP-0.09
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 5-0.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-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-morpholin-4-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-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol (CID 130418808) is (2S,3R,4S,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-[[(2R)-4,4-difluoro-2-(2-morpholin-4-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-morpholin-4-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-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol is Nc1ncnn2c([C@@H]3O[C@H](CN4CC(F)(F)C[C@H]4CCN4CCOCC4)[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-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol?
The InChIKey is HBKMEEMPHDGKFJ-PYJZQUQOSA-N. The full InChI is InChI=1S/C21H30F2N6O4/c22-21(23)9-13(3-4-27-5-7-32-8-6-27)28(11-21)10-16-17(30)18(31)19(33-16)14-1-2-15-20(24)25-12-26-29(14)15/h1-2,12-13,16-19,30-31H,3-11H2,(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-morpholin-4-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-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol has a molecular weight of 468.51 g/mol, XLogP of -0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 10 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-morpholin-4-ylethyl)pyrrolidin-1-yl]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130418808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).