3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide

C24H23N5O2 — CID 10070331

IUPAC3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIInChI=1S/C24H23N5O2/c1-4-25-24(31)18-11-10-15(2)20(12-18)28-23-21-16(3)19(13-29(21)27-14-26-23)22(30)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3,(H,25,31)(H,26,27,28)
InChIKeyORZYFWITKZPZBS-UHFFFAOYSA-N
MW413.48 g/mol
LogP4.07
Rot. Bonds6

About 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide

3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide (PubChem CID 10070331) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide
PubChem CID10070331
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide
SMILESCCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1
InChIInChI=1S/C24H23N5O2/c1-4-25-24(31)18-11-10-15(2)20(12-18)28-23-21-16(3)19(13-29(21)27-14-26-23)22(30)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3,(H,25,31)(H,26,27,28)
InChIKeyORZYFWITKZPZBS-UHFFFAOYSA-N
XLogP4.07
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide?
The IUPAC name of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide (CID 10070331) is 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide.
What is the SMILES notation for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide?
The canonical SMILES for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide is CCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccccc4)c(C)c23)c1.
What is the InChIKey of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide?
The InChIKey is ORZYFWITKZPZBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-4-25-24(31)18-11-10-15(2)20(12-18)28-23-21-16(3)19(13-29(21)27-14-26-23)22(30)17-8-6-5-7-9-17/h5-14H,4H2,1-3H3,(H,25,31)(H,26,27,28).
What are the key properties of 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide?
3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide has a molecular weight of 413.48 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-benzoyl-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]-N-ethyl-4-methylbenzamide is sourced from PubChem (CID 10070331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).