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

C26H24N6O2 — CID 118696888

IUPACN-[(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)C2CN(c3ncnn4cc(-c5ccc6c(c5)CNC6=O)cc34)C2)cc1
InChIInChI=1S/C26H24N6O2/c1-16-2-4-17(5-3-16)10-27-25(33)21-12-31(13-21)24-23-9-20(14-32(23)30-15-29-24)18-6-7-22-19(8-18)11-28-26(22)34/h2-9,14-15,21H,10-13H2,1H3,(H,27,33)(H,28,34)
InChIKeySKORQCJZBODTCZ-UHFFFAOYSA-N
MW452.52 g/mol
LogP2.70
Rot. Bonds5

About 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

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 118696888) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 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 NameN-[(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 CID118696888
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC NameN-[(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)C2CN(c3ncnn4cc(-c5ccc6c(c5)CNC6=O)cc34)C2)cc1
InChIInChI=1S/C26H24N6O2/c1-16-2-4-17(5-3-16)10-27-25(33)21-12-31(13-21)24-23-9-20(14-32(23)30-15-29-24)18-6-7-22-19(8-18)11-28-26(22)34/h2-9,14-15,21H,10-13H2,1H3,(H,27,33)(H,28,34)
InChIKeySKORQCJZBODTCZ-UHFFFAOYSA-N
XLogP2.70
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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 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 118696888) is 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 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 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)C2CN(c3ncnn4cc(-c5ccc6c(c5)CNC6=O)cc34)C2)cc1.
What is the InChIKey of 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 SKORQCJZBODTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-16-2-4-17(5-3-16)10-27-25(33)21-12-31(13-21)24-23-9-20(14-32(23)30-15-29-24)18-6-7-22-19(8-18)11-28-26(22)34/h2-9,14-15,21H,10-13H2,1H3,(H,27,33)(H,28,34).
What are the key properties of 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?
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 452.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 118696888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).