[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate

C21H20FN5O4 — CID 58195137

IUPAC[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate
SMILESCOC[C@H]1OC(C#N)(c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H20FN5O4/c1-20(22)17(30-19(28)13-6-4-3-5-7-13)15(10-29-2)31-21(20,11-23)16-9-8-14-18(24)25-12-26-27(14)16/h3-9,12,15,17H,10H2,1-2H3,(H2,24,25,26)/t15-,17-,20-,21?/m1/s1
InChIKeyDAOPIWBLHHLZDV-CRMZJNNKSA-N
MW425.42 g/mol
LogP2.03
Rot. Bonds5

About [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate

[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate (PubChem CID 58195137) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate
PubChem CID58195137
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate
SMILESCOC[C@H]1OC(C#N)(c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C21H20FN5O4/c1-20(22)17(30-19(28)13-6-4-3-5-7-13)15(10-29-2)31-21(20,11-23)16-9-8-14-18(24)25-12-26-27(14)16/h3-9,12,15,17H,10H2,1-2H3,(H2,24,25,26)/t15-,17-,20-,21?/m1/s1
InChIKeyDAOPIWBLHHLZDV-CRMZJNNKSA-N
XLogP2.03
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate (CID 58195137) is [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate is COC[C@H]1OC(C#N)(c2ccc3c(N)ncnn23)[C@](C)(F)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate?
The InChIKey is DAOPIWBLHHLZDV-CRMZJNNKSA-N. The full InChI is InChI=1S/C21H20FN5O4/c1-20(22)17(30-19(28)13-6-4-3-5-7-13)15(10-29-2)31-21(20,11-23)16-9-8-14-18(24)25-12-26-27(14)16/h3-9,12,15,17H,10H2,1-2H3,(H2,24,25,26)/t15-,17-,20-,21?/m1/s1.
What are the key properties of [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate?
[(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate has a molecular weight of 425.42 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-5-cyano-4-fluoro-2-(methoxymethyl)-4-methyloxolan-3-yl] benzoate is sourced from PubChem (CID 58195137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).