2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide

C26H18ClFN4O — CID 126492067

IUPAC2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2ncnn3cc(-c4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C26H18ClFN4O/c27-21-7-1-17(2-8-21)13-25(33)31-23-11-5-19(6-12-23)26-24-14-20(15-32(24)30-16-29-26)18-3-9-22(28)10-4-18/h1-12,14-16H,13H2,(H,31,33)
InChIKeyFQXYZJBDLTUJDI-UHFFFAOYSA-N
MW456.91 g/mol
LogP6.04
Rot. Bonds5

About 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide

2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide (PubChem CID 126492067) has the molecular formula C26H18ClFN4O and a molecular weight of 456.91 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
PubChem CID126492067
Molecular FormulaC26H18ClFN4O
Molecular Weight456.91 g/mol
Exact Mass456.12
IUPAC Name2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide
SMILESO=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2ncnn3cc(-c4ccc(F)cc4)cc23)cc1
InChIInChI=1S/C26H18ClFN4O/c27-21-7-1-17(2-8-21)13-25(33)31-23-11-5-19(6-12-23)26-24-14-20(15-32(24)30-16-29-26)18-3-9-22(28)10-4-18/h1-12,14-16H,13H2,(H,31,33)
InChIKeyFQXYZJBDLTUJDI-UHFFFAOYSA-N
XLogP6.04
TPSA59.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.91
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The IUPAC name of 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide (CID 126492067) is 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide.
What is the SMILES notation for 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The canonical SMILES for 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide is O=C(Cc1ccc(Cl)cc1)Nc1ccc(-c2ncnn3cc(-c4ccc(F)cc4)cc23)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
The InChIKey is FQXYZJBDLTUJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O/c27-21-7-1-17(2-8-21)13-25(33)31-23-11-5-19(6-12-23)26-24-14-20(15-32(24)30-16-29-26)18-3-9-22(28)10-4-18/h1-12,14-16H,13H2,(H,31,33).
What are the key properties of 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide?
2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide has a molecular weight of 456.91 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-N-[4-[6-(4-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]phenyl]acetamide is sourced from PubChem (CID 126492067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).