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

C11H12Cl2F2N4O — CID 118468916

IUPAC2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;hydrochloride
SMILESCl.O=c1c2c(Cl)ccn2nc([C@@H]2CCN2)n1CC(F)F
InChIInChI=1S/C11H11ClF2N4O.ClH/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;1H/t7-;/m0./s1
InChIKeyCHLWDEUWAMWVHA-FJXQXJEOSA-N
MW325.15 g/mol
LogP1.87
Rot. Bonds3

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

2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;hydrochloride (PubChem CID 118468916) has the molecular formula C11H12Cl2F2N4O and a molecular weight of 325.15 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;hydrochloride.

Molecular Properties

Compound Name2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;hydrochloride
PubChem CID118468916
Molecular FormulaC11H12Cl2F2N4O
Molecular Weight325.15 g/mol
Exact Mass324.04
IUPAC Name2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;hydrochloride
SMILESCl.O=c1c2c(Cl)ccn2nc([C@@H]2CCN2)n1CC(F)F
InChIInChI=1S/C11H11ClF2N4O.ClH/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;1H/t7-;/m0./s1
InChIKeyCHLWDEUWAMWVHA-FJXQXJEOSA-N
XLogP1.87
TPSA51.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.15
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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;hydrochloride?
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;hydrochloride (CID 118468916) is 2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cl.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;hydrochloride?
The InChIKey is CHLWDEUWAMWVHA-FJXQXJEOSA-N. The full InChI is InChI=1S/C11H11ClF2N4O.ClH/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;1H/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;hydrochloride?
2-[(2S)-azetidin-2-yl]-5-chloro-3-(2,2-difluoroethyl)pyrrolo[2,1-f][1,2,4]triazin-4-one;hydrochloride has a molecular weight of 325.15 g/mol, XLogP of 1.87, 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;hydrochloride is sourced from PubChem (CID 118468916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).