5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C17H20FN5O4S — CID 176856414

IUPAC5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCN(Cc4ccn[nH]4)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C17H20FN5O4S/c18-14-6-12(5-11-2-4-22(8-11)9-13-1-3-19-20-13)7-15(24)17(14)23-10-16(25)21-28(23,26)27/h1,3,6-7,11,24H,2,4-5,8-10H2,(H,19,20)(H,21,25)
InChIKeyDMTFDRJSAFTHHG-UHFFFAOYSA-N
MW409.44 g/mol
LogP0.50
Rot. Bonds5

About 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 176856414) has the molecular formula C17H20FN5O4S and a molecular weight of 409.44 g/mol. Its IUPAC name is 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID176856414
Molecular FormulaC17H20FN5O4S
Molecular Weight409.44 g/mol
Exact Mass409.12
IUPAC Name5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESO=C1CN(c2c(O)cc(CC3CCN(Cc4ccn[nH]4)C3)cc2F)S(=O)(=O)N1
InChIInChI=1S/C17H20FN5O4S/c18-14-6-12(5-11-2-4-22(8-11)9-13-1-3-19-20-13)7-15(24)17(14)23-10-16(25)21-28(23,26)27/h1,3,6-7,11,24H,2,4-5,8-10H2,(H,19,20)(H,21,25)
InChIKeyDMTFDRJSAFTHHG-UHFFFAOYSA-N
XLogP0.50
TPSA118.63 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[2-Fluoro-6-hydroxy-4-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-3-yl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176332049
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-4-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900824
5-[2-Fluoro-6-hydroxy-3-[1-(3-methylbutyl)pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900982
US20250257059, Example 53
CID 169241999
US20250257059, Example 42
CID 169242128
5-[2-Hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 57777383
5-[2-Hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;1-oxo-1,2,5-thiadiazolidine-3,4-dione
CID 69187677
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
5-[1-Fluoro-3-hydroxy-7-(3-pyrazol-1-ylpropyl)-5,6,7,8-tetrahydronaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 158858296
5-[2-Hydroxy-4-(pyrazol-1-ylmethyl)phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one;5-[2-hydroxy-4-[[3-(trifluoromethyl)pyrazol-1-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 162027279
5-[2-fluoro-6-hydroxy-3-[5-[1-(2-methylpropyl)cyclopropyl]-1H-pyrazol-3-yl]phenyl]-1-oxo-1,2,5-thiadiazolidin-3-one
CID 168900385
5-[2-fluoro-6-hydroxy-3-[5-(3,3,3-trifluoropropyl)-1H-pyrazol-3-yl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 168900404

Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 176856414) is 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc(CC3CCN(Cc4ccn[nH]4)C3)cc2F)S(=O)(=O)N1.
What is the InChIKey of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is DMTFDRJSAFTHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN5O4S/c18-14-6-12(5-11-2-4-22(8-11)9-13-1-3-19-20-13)7-15(24)17(14)23-10-16(25)21-28(23,26)27/h1,3,6-7,11,24H,2,4-5,8-10H2,(H,19,20)(H,21,25).
What are the key properties of 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 409.44 g/mol, XLogP of 0.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-6-hydroxy-4-[[1-(1H-pyrazol-5-ylmethyl)pyrrolidin-3-yl]methyl]phenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 176856414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).