3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

C21H26FN3O2 — CID 25115285

IUPAC3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3F)n(CC)c(=O)c12
InChIInChI=1S/C21H26FN3O2/c1-6-14(7-2)17-11-13(4)25-19(17)21(26)24(8-3)20(23-25)16-10-9-15(27-5)12-18(16)22/h9-12,14H,6-8H2,1-5H3
InChIKeyAWYUBRUMODPRNB-UHFFFAOYSA-N
MW371.46 g/mol
LogP4.54
Rot. Bonds6

About 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one

3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 25115285) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID25115285
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC Name3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3F)n(CC)c(=O)c12
InChIInChI=1S/C21H26FN3O2/c1-6-14(7-2)17-11-13(4)25-19(17)21(26)24(8-3)20(23-25)16-10-9-15(27-5)12-18(16)22/h9-12,14H,6-8H2,1-5H3
InChIKeyAWYUBRUMODPRNB-UHFFFAOYSA-N
XLogP4.54
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one (CID 25115285) is 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is CCC(CC)c1cc(C)n2nc(-c3ccc(OC)cc3F)n(CC)c(=O)c12.
What is the InChIKey of 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is AWYUBRUMODPRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c1-6-14(7-2)17-11-13(4)25-19(17)21(26)24(8-3)20(23-25)16-10-9-15(27-5)12-18(16)22/h9-12,14H,6-8H2,1-5H3.
What are the key properties of 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one?
3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 371.46 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(2-fluoro-4-methoxyphenyl)-7-methyl-5-pentan-3-ylpyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 25115285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).