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

C23H26N8O — CID 118698023

IUPAC3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2(CN)CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)cc1
InChIInChI=1S/C23H26N8O/c1-16-3-5-17(6-4-16)8-25-22(32)23(12-24)13-30(14-23)21-20-7-18(11-31(20)28-15-26-21)19-9-27-29(2)10-19/h3-7,9-11,15H,8,12-14,24H2,1-2H3,(H,25,32)
InChIKeyBUGXTBZIUZCZOW-UHFFFAOYSA-N
MW430.52 g/mol
LogP1.52
Rot. Bonds6

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

3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118698023) has the molecular formula C23H26N8O and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118698023
Molecular FormulaC23H26N8O
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2(CN)CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)cc1
InChIInChI=1S/C23H26N8O/c1-16-3-5-17(6-4-16)8-25-22(32)23(12-24)13-30(14-23)21-20-7-18(11-31(20)28-15-26-21)19-9-27-29(2)10-19/h3-7,9-11,15H,8,12-14,24H2,1-2H3,(H,25,32)
InChIKeyBUGXTBZIUZCZOW-UHFFFAOYSA-N
XLogP1.52
TPSA106.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide with MolForge

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Related Compounds

3-methyl-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118698067
N-[(1S)-1-(4-chlorophenyl)propyl]-3-methyl-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696921
2-(4-chlorophenyl)-N-[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]acetamide
CID 118698075
(1S)-1-(4-methylphenyl)-N-[[1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidin-3-yl]methyl]ethanamine
CID 118696793
N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696805
N-[(4-methylphenyl)methyl]-1-[6-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697017
1-[6-[1-[2-[(E)-[[1-amino-4-(1-methylpyrazol-4-yl)pyrrol-2-yl]-[3-[2-(4-chlorophenyl)propanoylamino]azetidin-1-yl]methylidene]amino]propan-2-yl]pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-chlorophenyl)methyl]-3-methylazetidine-3-carboxamide
CID 145015034
4-[3-[(3S)-3-(4-methylphenyl)butyl]azetidin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 158274496
1-[6-[4-(1-cyclopropyl-1-hydroxyethyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
CID 118696978
1-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-fluorophenyl)methyl]-3-methylazetidine-3-carboxamide
CID 145015015
2-(4-chlorophenyl)-N-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
CID 126492057
[(1R,2R)-2-fluorocyclopropyl]-[3-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
CID 164573066

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118698023) is 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.
What is the SMILES notation for 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2(CN)CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)cc1.
What is the InChIKey of 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is BUGXTBZIUZCZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8O/c1-16-3-5-17(6-4-16)8-25-22(32)23(12-24)13-30(14-23)21-20-7-18(11-31(20)28-15-26-21)19-9-27-29(2)10-19/h3-7,9-11,15H,8,12-14,24H2,1-2H3,(H,25,32).
What are the key properties of 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 430.52 g/mol, XLogP of 1.52, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-[(4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118698023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).