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

C11H11ClF2N4O — CID 118445950

IUPAC2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCN2)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/t7-/m0/s1
InChIKeyGQZJKEPFBQEQDV-ZETCQYMHSA-N
MW288.68 g/mol
LogP1.45
Rot. Bonds3

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

2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 118445950) has the molecular formula C11H11ClF2N4O and a molecular weight of 288.68 g/mol. Its IUPAC name is 2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID118445950
Molecular FormulaC11H11ClF2N4O
Molecular Weight288.68 g/mol
Exact Mass288.06
IUPAC Name2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESO=c1c2c(Cl)ccn2nc([C@@H]2CCN2)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/t7-/m0/s1
InChIKeyGQZJKEPFBQEQDV-ZETCQYMHSA-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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Related Compounds

6-chloropyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 136043286
N-methyl-2-(4-methyl-1-oxopyrrolo[1,2-d][1,2,4]triazin-2-yl)acetamide
CID 45106475
tert-butyl N-[(1S)-1-(5-chloro-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl)ethyl]carbamate
CID 141506804
(S)-2-(Azetidin-2-yl)-5-fluoro-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4(3H)-one
CID 90064151
5-Chloro-3-(3-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 90064403
5-Chloro-2-cyclobutyl-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445951
5-chloro-2-[(2S,4S)-4-fluoropyrrolidin-2-yl]-3-phenylpyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118445975
Tert-butyl 2-[5-chloro-3-(2,2-difluoroethyl)-4-oxopyrrolo[2,1-f][1,2,4]triazin-2-yl]azetidine-1-carboxylate
CID 118468913
(S)-tert-butyl 2-(5-chloro-3-(2,2-difluoroethyl)-4-oxo-3,4-dihydropyrrolo[2,1-f][1,2,4]triazin-2-yl)azetidine-1-carboxylate
CID 118468914
(S)-2-(azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4(3H)-one hydrochloride
CID 118468916
2-(Azetidin-2-yl)-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 118468919
5-Chloro-3-(2-fluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 122462433

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 118445950) is 2-[(2S)-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-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is O=c1c2c(Cl)ccn2nc([C@@H]2CCN2)n1CC(F)F.
What is the InChIKey of 2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is GQZJKEPFBQEQDV-ZETCQYMHSA-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/t7-/m0/s1.
What are the key properties of 2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[(2S)-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-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 118445950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).