5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

C20H23F2N3O4S — CID 153379912

IUPAC5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)N1CCC(F)(COc2ccc3cc(O)c(N4CC(=O)NS4=O)c(F)c3c2)C1
InChIInChI=1S/C20H23F2N3O4S/c1-12(2)24-6-5-20(22,10-24)11-29-14-4-3-13-7-16(26)19(18(21)15(13)8-14)25-9-17(27)23-30(25)28/h3-4,7-8,12,26H,5-6,9-11H2,1-2H3,(H,23,27)
InChIKeyNGTAUQOWKLMGQW-UHFFFAOYSA-N
MW439.48 g/mol
LogP2.40
Rot. Bonds5

About 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (PubChem CID 153379912) has the molecular formula C20H23F2N3O4S and a molecular weight of 439.48 g/mol. Its IUPAC name is 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
PubChem CID153379912
Molecular FormulaC20H23F2N3O4S
Molecular Weight439.48 g/mol
Exact Mass439.14
IUPAC Name5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one
SMILESCC(C)N1CCC(F)(COc2ccc3cc(O)c(N4CC(=O)NS4=O)c(F)c3c2)C1
InChIInChI=1S/C20H23F2N3O4S/c1-12(2)24-6-5-20(22,10-24)11-29-14-4-3-13-7-16(26)19(18(21)15(13)8-14)25-9-17(27)23-30(25)28/h3-4,7-8,12,26H,5-6,9-11H2,1-2H3,(H,23,27)
InChIKeyNGTAUQOWKLMGQW-UHFFFAOYSA-N
XLogP2.40
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one (CID 153379912) is 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is CC(C)N1CCC(F)(COc2ccc3cc(O)c(N4CC(=O)NS4=O)c(F)c3c2)C1.
What is the InChIKey of 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is NGTAUQOWKLMGQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O4S/c1-12(2)24-6-5-20(22,10-24)11-29-14-4-3-13-7-16(26)19(18(21)15(13)8-14)25-9-17(27)23-30(25)28/h3-4,7-8,12,26H,5-6,9-11H2,1-2H3,(H,23,27).
What are the key properties of 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 439.48 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-7-[(3-fluoro-1-propan-2-ylpyrrolidin-3-yl)methoxy]-3-hydroxynaphthalen-2-yl]-1-oxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 153379912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).