5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C27H28F5N5O4S — CID 155103141

IUPAC5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(CC(F)F)c(C)c1CCN1Cc2c(cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)C(F)(F)C1
InChIInChI=1S/C27H28F5N5O4S/c1-16-19(17(2)36(33-16)12-23(28)29)8-9-35-11-20-21(27(31,32)15-35)10-22(41-14-18-6-4-3-5-7-18)26(25(20)30)37-13-24(38)34-42(37,39)40/h3-7,10,23H,8-9,11-15H2,1-2H3,(H,34,38)
InChIKeyYYDYJHYWXRDJKE-UHFFFAOYSA-N
MW613.61 g/mol
LogP3.81
Rot. Bonds9

About 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103141) has the molecular formula C27H28F5N5O4S and a molecular weight of 613.61 g/mol. Its IUPAC name is 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-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]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103141
Molecular FormulaC27H28F5N5O4S
Molecular Weight613.61 g/mol
Exact Mass613.18
IUPAC Name5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCc1nn(CC(F)F)c(C)c1CCN1Cc2c(cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)C(F)(F)C1
InChIInChI=1S/C27H28F5N5O4S/c1-16-19(17(2)36(33-16)12-23(28)29)8-9-35-11-20-21(27(31,32)15-35)10-22(41-14-18-6-4-3-5-7-18)26(25(20)30)37-13-24(38)34-42(37,39)40/h3-7,10,23H,8-9,11-15H2,1-2H3,(H,34,38)
InChIKeyYYDYJHYWXRDJKE-UHFFFAOYSA-N
XLogP3.81
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.61
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-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]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-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]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103141) is 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-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]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-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]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is Cc1nn(CC(F)F)c(C)c1CCN1Cc2c(cc(OCc3ccccc3)c(N3CC(=O)NS3(=O)=O)c2F)C(F)(F)C1.
What is the InChIKey of 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is YYDYJHYWXRDJKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N5O4S/c1-16-19(17(2)36(33-16)12-23(28)29)8-9-35-11-20-21(27(31,32)15-35)10-22(41-14-18-6-4-3-5-7-18)26(25(20)30)37-13-24(38)34-42(37,39)40/h3-7,10,23H,8-9,11-15H2,1-2H3,(H,34,38).
What are the key properties of 5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-[2-[1-(2,2-difluoroethyl)-3,5-dimethylpyrazol-4-yl]ethyl]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 613.61 g/mol, XLogP of 3.81, 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]-4,4,8-trifluoro-6-phenylmethoxy-1,3-dihydroisoquinolin-7-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).