3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide

C23H20FN5O2 — CID 56670138

IUPAC3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccc(F)cc4)c(C)c23)c1
InChIInChI=1S/C23H20FN5O2/c1-13-4-5-16(23(31)25-3)10-19(13)28-22-20-14(2)18(11-29(20)27-12-26-22)21(30)15-6-8-17(24)9-7-15/h4-12H,1-3H3,(H,25,31)(H,26,27,28)
InChIKeyFRJDUOUUAITKDG-UHFFFAOYSA-N
MW417.44 g/mol
LogP3.82
Rot. Bonds5

About 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide

3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide (PubChem CID 56670138) has the molecular formula C23H20FN5O2 and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide
PubChem CID56670138
Molecular FormulaC23H20FN5O2
Molecular Weight417.44 g/mol
Exact Mass417.16
IUPAC Name3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide
SMILESCNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccc(F)cc4)c(C)c23)c1
InChIInChI=1S/C23H20FN5O2/c1-13-4-5-16(23(31)25-3)10-19(13)28-22-20-14(2)18(11-29(20)27-12-26-22)21(30)15-6-8-17(24)9-7-15/h4-12H,1-3H3,(H,25,31)(H,26,27,28)
InChIKeyFRJDUOUUAITKDG-UHFFFAOYSA-N
XLogP3.82
TPSA88.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide?
The IUPAC name of 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide (CID 56670138) is 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide?
The canonical SMILES for 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide is CNC(=O)c1ccc(C)c(Nc2ncnn3cc(C(=O)c4ccc(F)cc4)c(C)c23)c1.
What is the InChIKey of 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide?
The InChIKey is FRJDUOUUAITKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O2/c1-13-4-5-16(23(31)25-3)10-19(13)28-22-20-14(2)18(11-29(20)27-12-26-22)21(30)15-6-8-17(24)9-7-15/h4-12H,1-3H3,(H,25,31)(H,26,27,28).
What are the key properties of 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide?
3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide has a molecular weight of 417.44 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-fluorobenzoyl)-5-methylpyrrolo[2,1-f][1,2,4]triazin-4-yl]amino]-N,4-dimethylbenzamide is sourced from PubChem (CID 56670138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).