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

C22H23N7O — CID 118696805

IUPACN-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccnn5C)cc34)C2)cc1
InChIInChI=1S/C22H23N7O/c1-15-3-5-16(6-4-15)10-23-22(30)18-11-28(12-18)21-20-9-17(13-29(20)26-14-24-21)19-7-8-25-27(19)2/h3-9,13-14,18H,10-12H2,1-2H3,(H,23,30)
InChIKeySMYJEINQWRAWGW-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.19
Rot. Bonds5

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

N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696805) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696805
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC NameN-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccnn5C)cc34)C2)cc1
InChIInChI=1S/C22H23N7O/c1-15-3-5-16(6-4-15)10-23-22(30)18-11-28(12-18)21-20-9-17(13-29(20)26-14-24-21)19-7-8-25-27(19)2/h3-9,13-14,18H,10-12H2,1-2H3,(H,23,30)
InChIKeySMYJEINQWRAWGW-UHFFFAOYSA-N
XLogP2.19
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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
N-benzyl-1-[6-[4-(dimethylcarbamoyl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 145015033
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
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
N-[(4-chloro-2-fluorophenyl)methyl]-1-[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697020
1-[2-(3,4-dimethylphenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 50796512
N-[(1S)-1-(4-fluorophenyl)propyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696853
N-[(1S)-1-(4-chlorophenyl)propyl]-1-[6-[4-[(1R)-1,2-dihydroxyethyl]phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118697035
(3S)-1-[2-(3-chlorophenyl)pyrazolo[1,5-a]pyrazin-4-yl]-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 92892068
(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-cyanophenyl)-1-[6-[4-(2-hydroxypropan-2-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
CID 118696889

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The IUPAC name of 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) is N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-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-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccnn5C)cc34)C2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
The InChIKey is SMYJEINQWRAWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-15-3-5-16(6-4-15)10-23-22(30)18-11-28(12-18)21-20-9-17(13-29(20)26-14-24-21)19-7-8-25-27(19)2/h3-9,13-14,18H,10-12H2,1-2H3,(H,23,30).
What are the key properties of N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-[6-(2-methylpyrazol-3-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide is sourced from PubChem (CID 118696805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).