5-[2-[2-[1-(difluoromethyl)-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

C19H22F3N5O4S — CID 155103787

IUPAC5-[2-[2-[1-(difluoromethyl)-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(C(F)F)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C19H22F3N5O4S/c1-10-13(11(2)27(23-10)19(21)22)4-6-25-5-3-12-7-15(28)18(17(20)14(12)8-25)26-9-16(29)24-32(26,30)31/h7,19,28H,3-6,8-9H2,1-2H3,(H,24,29)
InChIKeyDGFFIJFSMBKDLE-UHFFFAOYSA-N
MW473.48 g/mol
LogP1.52
Rot. Bonds5

About 5-[2-[2-[1-(difluoromethyl)-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-(difluoromethyl)-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 155103787) has the molecular formula C19H22F3N5O4S and a molecular weight of 473.48 g/mol. Its IUPAC name is 5-[2-[2-[1-(difluoromethyl)-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-(difluoromethyl)-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 CID155103787
Molecular FormulaC19H22F3N5O4S
Molecular Weight473.48 g/mol
Exact Mass473.13
IUPAC Name5-[2-[2-[1-(difluoromethyl)-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(C(F)F)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C19H22F3N5O4S/c1-10-13(11(2)27(23-10)19(21)22)4-6-25-5-3-12-7-15(28)18(17(20)14(12)8-25)26-9-16(29)24-32(26,30)31/h7,19,28H,3-6,8-9H2,1-2H3,(H,24,29)
InChIKeyDGFFIJFSMBKDLE-UHFFFAOYSA-N
XLogP1.52
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.48
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[2-[2-[1-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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 155103787) is 5-[2-[2-[1-(difluoromethyl)-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-(difluoromethyl)-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-(difluoromethyl)-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(C(F)F)c(C)c1CCN1CCc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1.
What is the InChIKey of 5-[2-[2-[1-(difluoromethyl)-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 DGFFIJFSMBKDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5O4S/c1-10-13(11(2)27(23-10)19(21)22)4-6-25-5-3-12-7-15(28)18(17(20)14(12)8-25)26-9-16(29)24-32(26,30)31/h7,19,28H,3-6,8-9H2,1-2H3,(H,24,29).
What are the key properties of 5-[2-[2-[1-(difluoromethyl)-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-(difluoromethyl)-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 473.48 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-[1-(difluoromethyl)-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 155103787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).