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

C27H30F3N5O4S — CID 155103280

IUPAC5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(CC(F)F)c(C)c1CCN1CCc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C27H30F3N5O4S/c1-17-21(18(2)34(31-17)14-24(28)29)9-11-33-10-8-20-12-23(39-16-19-6-4-3-5-7-19)27(26(30)22(20)13-33)35-15-25(36)32-40(35,37)38/h3-7,12,24H,8-11,13-16H2,1-2H3,(H,32,36)
InChIKeyYBKFCYQTVSQYRW-UHFFFAOYSA-N
MW577.63 g/mol
LogP3.26
Rot. Bonds9

About 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103280) has the molecular formula C27H30F3N5O4S and a molecular weight of 577.63 g/mol. Its IUPAC name is 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103280
Molecular FormulaC27H30F3N5O4S
Molecular Weight577.63 g/mol
Exact Mass577.20
IUPAC Name5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(CC(F)F)c(C)c1CCN1CCc2cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIInChI=1S/C27H30F3N5O4S/c1-17-21(18(2)34(31-17)14-24(28)29)9-11-33-10-8-20-12-23(39-16-19-6-4-3-5-7-19)27(26(30)22(20)13-33)35-15-25(36)32-40(35,37)38/h3-7,12,24H,8-11,13-16H2,1-2H3,(H,32,36)
InChIKeyYBKFCYQTVSQYRW-UHFFFAOYSA-N
XLogP3.26
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.63
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

6-[5-(4-fluorophenyl)-3-methyl-1-(4,4,4-trifluorobutyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281363
6-[1-(3,3-difluorobutyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281412
N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]methanesulfonamide
CID 59281543
N-[2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]ethyl]acetamide
CID 59281346
6-[5-(4-Fluorophenyl)-1,3-dimethyl-1H-pyrazol-4-yl]-5-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 45274764
6-[5-(4-fluorophenyl)-3-methyl-1-(5,5,5-trifluoropentyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 45274984
6-(4-(4-Fluoro-2-methylphenyl)-1,3-dimethyl-1H-pyrazol-5-yl)-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 57906170
2,2-Difluoro-3-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1H-pyrazol-1-yl]propyl N,N-dimethylglycinate
CID 59281246
6-[5-(4-Fluorophenyl)-3-methyl-1-(tetrahydrofuran-2-ylmethyl)-1H-pyrazol-4-yl]-2H-1,4-benzoxazin-3(4H)-one
CID 59281253
6-[1-(2,2-difluoroethyl)-5-(4-fluorophenyl)-3-methylpyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281267
6-[5-(4-fluorophenyl)-3-methyl-1-(3,3,3-trifluoropropyl)pyrazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 59281273
2-[5-(4-fluorophenyl)-3-methyl-4-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrazol-1-yl]-N,N-dimethylacetamide
CID 59281304

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-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103280) is 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-phenylmethoxy-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-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1nn(CC(F)F)c(C)c1CCN1CCc2cc(OCc3ccccc3)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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YBKFCYQTVSQYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N5O4S/c1-17-21(18(2)34(31-17)14-24(28)29)9-11-33-10-8-20-12-23(39-16-19-6-4-3-5-7-19)27(26(30)22(20)13-33)35-15-25(36)32-40(35,37)38/h3-7,12,24H,8-11,13-16H2,1-2H3,(H,32,36).
What are the key properties of 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-8-fluoro-6-phenylmethoxy-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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 577.63 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 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-phenylmethoxy-3,4-dihydro-1H-isoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).