[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate

C18H23N5O5 — CID 166808306

IUPAC[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)O[C@@H]1[C@@H]([C@H](O[C@@]1(C#N)C2=CC=C3N2N=CN=C3N)CO)O
InChIInChI=1S/C18H23N5O5/c1-3-10(4-2)17(26)27-15-14(25)12(7-24)28-18(15,8-19)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,24-25H,3-4,7H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18+/m1/s1
InChIKeyIODMBBFHPZIAOW-DRRHNWJESA-N
MW389.40 g/mol
LogP0.40
Rot. Bonds7

About [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate

[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate (PubChem CID 166808306) has the molecular formula C18H23N5O5 and a molecular weight of 389.40 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
PubChem CID166808306
Molecular FormulaC18H23N5O5
Molecular Weight389.40 g/mol
Exact Mass389.17
IUPAC Name[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)O[C@@H]1[C@@H]([C@H](O[C@@]1(C#N)C2=CC=C3N2N=CN=C3N)CO)O
InChIInChI=1S/C18H23N5O5/c1-3-10(4-2)17(26)27-15-14(25)12(7-24)28-18(15,8-19)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,24-25H,3-4,7H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18+/m1/s1
InChIKeyIODMBBFHPZIAOW-DRRHNWJESA-N
XLogP0.40
TPSA156.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity623

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.40
LogP ≤ 50.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate (CID 166808306) is [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate is CCC(CC)C(=O)O[C@@H]1[C@@H]([C@H](O[C@@]1(C#N)C2=CC=C3N2N=CN=C3N)CO)O.
What is the InChIKey of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
The InChIKey is IODMBBFHPZIAOW-DRRHNWJESA-N. The full InChI is InChI=1S/C18H23N5O5/c1-3-10(4-2)17(26)27-15-14(25)12(7-24)28-18(15,8-19)13-6-5-11-16(20)21-9-22-23(11)13/h5-6,9-10,12,14-15,24-25H,3-4,7H2,1-2H3,(H2,20,21,22)/t12-,14-,15-,18+/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate?
[(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate has a molecular weight of 389.40 g/mol, XLogP of 0.40, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-cyano-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2-ethylbutanoate is sourced from PubChem (CID 166808306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).