2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

C11H11ClF2N4O — CID 118468919

IUPAC2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(C2CCN2)n1CC(F)F
InChIInChI=1S/C11H11ClF2N4O/c12-6-2-4-18-9(6)11(19)17(5-8(13)14)10(16-18)7-1-3-15-7/h2,4,7-8,15H,1,3,5H2
InChIKeyGQZJKEPFBQEQDV-UHFFFAOYSA-N
MW288.68 g/mol
LogP1.45
Rot. Bonds3

About 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one

2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118468919) has the molecular formula C11H11ClF2N4O and a molecular weight of 288.68 g/mol. Its IUPAC name is 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118468919
Molecular FormulaC11H11ClF2N4O
Molecular Weight288.68 g/mol
Exact Mass288.06
IUPAC Name2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc(C2CCN2)n1CC(F)F
InChIInChI=1S/C11H11ClF2N4O/c12-6-2-4-18-9(6)11(19)17(5-8(13)14)10(16-18)7-1-3-15-7/h2,4,7-8,15H,1,3,5H2
InChIKeyGQZJKEPFBQEQDV-UHFFFAOYSA-N
XLogP1.45
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118468919) is 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc(C2CCN2)n1CC(F)F.
What is the InChIKey of 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GQZJKEPFBQEQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF2N4O/c12-6-2-4-18-9(6)11(19)17(5-8(13)14)10(16-18)7-1-3-15-7/h2,4,7-8,15H,1,3,5H2.
What are the key properties of 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 288.68 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118468919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).