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

C22H22FN7O — CID 118696824

IUPACN-[(2-fluoro-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)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)c(F)c1
InChIInChI=1S/C22H22FN7O/c1-14-3-4-15(19(23)5-14)7-24-22(31)18-10-29(11-18)21-20-6-16(12-30(20)27-13-25-21)17-8-26-28(2)9-17/h3-6,8-9,12-13,18H,7,10-11H2,1-2H3,(H,24,31)
InChIKeyWLHLTUMHZYWFBN-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.33
Rot. Bonds5

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

N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (PubChem CID 118696824) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is N-[(2-fluoro-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 NameN-[(2-fluoro-4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide
PubChem CID118696824
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC NameN-[(2-fluoro-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)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)c(F)c1
InChIInChI=1S/C22H22FN7O/c1-14-3-4-15(19(23)5-14)7-24-22(31)18-10-29(11-18)21-20-6-16(12-30(20)27-13-25-21)17-8-26-28(2)9-17/h3-6,8-9,12-13,18H,7,10-11H2,1-2H3,(H,24,31)
InChIKeyWLHLTUMHZYWFBN-UHFFFAOYSA-N
XLogP2.33
TPSA80.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(2-fluoro-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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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-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 N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide (CID 118696824) is N-[(2-fluoro-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 N-[(2-fluoro-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 N-[(2-fluoro-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)C2CN(c3ncnn4cc(-c5cnn(C)c5)cc34)C2)c(F)c1.
What is the InChIKey of N-[(2-fluoro-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 WLHLTUMHZYWFBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-14-3-4-15(19(23)5-14)7-24-22(31)18-10-29(11-18)21-20-6-16(12-30(20)27-13-25-21)17-8-26-28(2)9-17/h3-6,8-9,12-13,18H,7,10-11H2,1-2H3,(H,24,31).
What are the key properties of N-[(2-fluoro-4-methylphenyl)methyl]-1-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]azetidine-3-carboxamide?
N-[(2-fluoro-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 419.46 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-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 118696824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).