3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

C27H26N6O2 — CID 118696928

IUPAC3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)CN(c3ncnn4cc(-c5ccc6c(c5)CNC6=O)cc34)C2)cc1
InChIInChI=1S/C27H26N6O2/c1-17-3-5-18(6-4-17)11-29-26(35)27(2)14-32(15-27)24-23-10-21(13-33(23)31-16-30-24)19-7-8-22-20(9-19)12-28-25(22)34/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,28,34)(H,29,35)
InChIKeyPFQFOPJOOHEXIB-UHFFFAOYSA-N
MW466.55 g/mol
LogP3.09
Rot. Bonds5

About 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide

3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696928) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696928
Molecular FormulaC27H26N6O2
Molecular Weight466.55 g/mol
Exact Mass466.21
IUPAC Name3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2(C)CN(c3ncnn4cc(-c5ccc6c(c5)CNC6=O)cc34)C2)cc1
InChIInChI=1S/C27H26N6O2/c1-17-3-5-18(6-4-17)11-29-26(35)27(2)14-32(15-27)24-23-10-21(13-33(23)31-16-30-24)19-7-8-22-20(9-19)12-28-25(22)34/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,28,34)(H,29,35)
InChIKeyPFQFOPJOOHEXIB-UHFFFAOYSA-N
XLogP3.09
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide 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-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696928) is 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2(C)CN(c3ncnn4cc(-c5ccc6c(c5)CNC6=O)cc34)C2)cc1.
What is the InChIKey of 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is PFQFOPJOOHEXIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-17-3-5-18(6-4-17)11-29-26(35)27(2)14-32(15-27)24-23-10-21(13-33(23)31-16-30-24)19-7-8-22-20(9-19)12-28-25(22)34/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,28,34)(H,29,35).
What are the key properties of 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 466.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-oxo-2,3-dihydroisoindol-5-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).