5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H20FN5O4S — CID 155103588

IUPAC5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(NCCn2cccn2)CC3)S(=O)(=O)N1
InChIInChI=1S/C17H20FN5O4S/c18-16-13-9-12(19-5-7-22-6-1-4-20-22)3-2-11(13)8-14(24)17(16)23-10-15(25)21-28(23,26)27/h1,4,6,8,12,19,24H,2-3,5,7,9-10H2,(H,21,25)
InChIKeyDUPDLNDPASVHBO-UHFFFAOYSA-N
MW409.44 g/mol
LogP0.06
Rot. Bonds5

About 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155103588) has the molecular formula C17H20FN5O4S and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155103588
Molecular FormulaC17H20FN5O4S
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc3c(c2F)CC(NCCn2cccn2)CC3)S(=O)(=O)N1
InChIInChI=1S/C17H20FN5O4S/c18-16-13-9-12(19-5-7-22-6-1-4-20-22)3-2-11(13)8-14(24)17(16)23-10-15(25)21-28(23,26)27/h1,4,6,8,12,19,24H,2-3,5,7,9-10H2,(H,21,25)
InChIKeyDUPDLNDPASVHBO-UHFFFAOYSA-N
XLogP0.06
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155103588) is 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3c(c2F)CC(NCCn2cccn2)CC3)S(=O)(=O)N1.
What is the InChIKey of 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is DUPDLNDPASVHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O4S/c18-16-13-9-12(19-5-7-22-6-1-4-20-22)3-2-11(13)8-14(24)17(16)23-10-15(25)21-28(23,26)27/h1,4,6,8,12,19,24H,2-3,5,7,9-10H2,(H,21,25).
What are the key properties of 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 409.44 g/mol, XLogP of 0.06, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-3-hydroxy-7-(2-pyrazol-1-ylethylamino)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155103588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).