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

C24H22FN5O — CID 118696814

IUPAC1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(F)cc5)cc34)C2)cc1
InChIInChI=1S/C24H22FN5O/c1-16-2-4-17(5-3-16)11-26-24(31)20-12-29(13-20)23-22-10-19(14-30(22)28-15-27-23)18-6-8-21(25)9-7-18/h2-10,14-15,20H,11-13H2,1H3,(H,26,31)
InChIKeyATPVZCAMQBYAII-UHFFFAOYSA-N
MW415.47 g/mol
LogP3.60
Rot. Bonds5

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

1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (PubChem CID 118696814) has the molecular formula C24H22FN5O and a molecular weight of 415.47 g/mol. Its IUPAC name is 1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.

Molecular Properties

Compound Name1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
PubChem CID118696814
Molecular FormulaC24H22FN5O
Molecular Weight415.47 g/mol
Exact Mass415.18
IUPAC Name1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide
SMILESCc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(F)cc5)cc34)C2)cc1
InChIInChI=1S/C24H22FN5O/c1-16-2-4-17(5-3-16)11-26-24(31)20-12-29(13-20)23-22-10-19(14-30(22)28-15-27-23)18-6-8-21(25)9-7-18/h2-10,14-15,20H,11-13H2,1H3,(H,26,31)
InChIKeyATPVZCAMQBYAII-UHFFFAOYSA-N
XLogP3.60
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The IUPAC name of 1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide (CID 118696814) is 1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide.
What is the SMILES notation for 1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The canonical SMILES for 1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is Cc1ccc(CNC(=O)C2CN(c3ncnn4cc(-c5ccc(F)cc5)cc34)C2)cc1.
What is the InChIKey of 1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
The InChIKey is ATPVZCAMQBYAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN5O/c1-16-2-4-17(5-3-16)11-26-24(31)20-12-29(13-20)23-22-10-19(14-30(22)28-15-27-23)18-6-8-21(25)9-7-18/h2-10,14-15,20H,11-13H2,1H3,(H,26,31).
What are the key properties of 1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide?
1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide has a molecular weight of 415.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]-N-[(4-methylphenyl)methyl]azetidine-3-carboxamide is sourced from PubChem (CID 118696814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).