5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C20H24F3N5O4S — CID 155103259

IUPAC5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(CC(F)F)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C20H24F3N5O4S/c1-11-14(12(2)27(24-11)9-17(21)22)4-6-26-5-3-13-7-16(29)20(19(23)15(13)8-26)28-10-18(30)25-33(28,31)32/h7,17,29H,3-6,8-10H2,1-2H3,(H,25,30)
InChIKeyFCQBEXRJNIJWKL-UHFFFAOYSA-N
MW487.50 g/mol
LogP1.39
Rot. Bonds6

About 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103259) has the molecular formula C20H24F3N5O4S and a molecular weight of 487.50 g/mol. Its IUPAC name is 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103259
Molecular FormulaC20H24F3N5O4S
Molecular Weight487.50 g/mol
Exact Mass487.15
IUPAC Name5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(CC(F)F)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C20H24F3N5O4S/c1-11-14(12(2)27(24-11)9-17(21)22)4-6-26-5-3-13-7-16(29)20(19(23)15(13)8-26)28-10-18(30)25-33(28,31)32/h7,17,29H,3-6,8-10H2,1-2H3,(H,25,30)
InChIKeyFCQBEXRJNIJWKL-UHFFFAOYSA-N
XLogP1.39
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.50
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103259) is 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1nn(CC(F)F)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is FCQBEXRJNIJWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O4S/c1-11-14(12(2)27(24-11)9-17(21)22)4-6-26-5-3-13-7-16(29)20(19(23)15(13)8-26)28-10-18(30)25-33(28,31)32/h7,17,29H,3-6,8-10H2,1-2H3,(H,25,30).
What are the key properties of 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 487.50 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-hydroxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).