5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C24H25FN4O6S2 — CID 155764376

IUPAC5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C24H25FN4O6S2/c1-36(31,32)28-10-9-19(13-28)26-18-8-7-17-11-21(35-15-16-5-3-2-4-6-16)24(23(25)20(17)12-18)29-14-22(30)27-37(29,33)34/h2-8,11-12,19,26H,9-10,13-15H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyJJRYDYLMSDLXDS-LJQANCHMSA-N
MW548.62 g/mol
LogP2.18
Rot. Bonds7

About 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155764376) has the molecular formula C24H25FN4O6S2 and a molecular weight of 548.62 g/mol. Its IUPAC name is 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

Compound Name5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
PubChem CID155764376
Molecular FormulaC24H25FN4O6S2
Molecular Weight548.62 g/mol
Exact Mass548.12
IUPAC Name5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
SMILESCS(=O)(=O)N1CC[C@@H](Nc2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1
InChIInChI=1S/C24H25FN4O6S2/c1-36(31,32)28-10-9-19(13-28)26-18-8-7-17-11-21(35-15-16-5-3-2-4-6-16)24(23(25)20(17)12-18)29-14-22(30)27-37(29,33)34/h2-8,11-12,19,26H,9-10,13-15H2,1H3,(H,27,30)/t19-/m1/s1
InChIKeyJJRYDYLMSDLXDS-LJQANCHMSA-N
XLogP2.18
TPSA125.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one with MolForge

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Related Compounds

5-[7-(2-aminoethylamino)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764305
5-[7-(1-cyclopropylsulfonylpiperidin-3-yl)-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764291
5-[7-[2-(dimethylamino)ethoxy]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764476
5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764352
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]piperazine-1-carboxylate
CID 156508013
5-[1-fluoro-3-phenylmethoxy-7-(1,2,3,6-tetrahydropyridin-4-yl)naphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 155764370
[4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-2-hydroxy-2-methylbutyl] methanesulfonate
CID 156506602
3-[[3-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-2,5-dihydropyrrol-1-yl]sulfonyl]propyl methanesulfonate
CID 156506642
5-[7-[1-(3,3-dimethoxypropyl)pyrazol-4-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 156507535
(3R)-5-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]oxy-3-hydroxy-3-methylpentanenitrile
CID 156506320
tert-butyl 4-[8-fluoro-6-phenylmethoxy-7-(1,1,4-trioxo-1,2,5-thiadiazolidin-2-yl)naphthalen-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155764380
5-[3-[2-(3-ethylsulfonyl-3-azabicyclo[3.1.0]hexan-6-yl)ethynyl]-2-fluoro-6-phenylmethoxyphenyl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
CID 176675267

Frequently Asked Questions

What is the IUPAC name of 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The IUPAC name of 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155764376) is 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.
What is the SMILES notation for 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The canonical SMILES for 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is CS(=O)(=O)N1CC[C@@H](Nc2ccc3cc(OCc4ccccc4)c(N4CC(=O)NS4(=O)=O)c(F)c3c2)C1.
What is the InChIKey of 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
The InChIKey is JJRYDYLMSDLXDS-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25FN4O6S2/c1-36(31,32)28-10-9-19(13-28)26-18-8-7-17-11-21(35-15-16-5-3-2-4-6-16)24(23(25)20(17)12-18)29-14-22(30)27-37(29,33)34/h2-8,11-12,19,26H,9-10,13-15H2,1H3,(H,27,30)/t19-/m1/s1.
What are the key properties of 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?
5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 548.62 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-fluoro-7-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]amino]-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155764376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).