5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C27H26FN3O5S — CID 155764352

About 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 155764352) has the molecular formula C27H26FN3O5S and a molecular weight of 523.59 g/mol. Its IUPAC name is 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 155764352
• Molecular Formula: C27H26FN3O5S
• Molecular Weight: 523.59 g/mol
• Exact Mass: 523.16
• IUPAC Name: 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2c(OCc3ccccc3)cc3ccc(C4CCCN4C(=O)C4CC4)cc3c2F)S(=O)(=O)N1
• InChI: InChI=1S/C27H26FN3O5S/c28-25-21-13-20(22-7-4-12-30(22)27(33)18-8-9-18)11-10-19(21)14-23(36-16-17-5-2-1-3-6-17)26(25)31-15-24(32)29-37(31,34)35/h1-3,5-6,10-11,13-14,18,22H,4,7-9,12,15-16H2,(H,29,32)
• InChIKey: NISMFTKXLVDJBV-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 155764352) is 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(OCc3ccccc3)cc3ccc(C4CCCN4C(=O)C4CC4)cc3c2F)S(=O)(=O)N1.

What is the InChIKey of 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is NISMFTKXLVDJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O5S/c28-25-21-13-20(22-7-4-12-30(22)27(33)18-8-9-18)11-10-19(21)14-23(36-16-17-5-2-1-3-6-17)26(25)31-15-24(32)29-37(31,34)35/h1-3,5-6,10-11,13-14,18,22H,4,7-9,12,15-16H2,(H,29,32).

What are the key properties of 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 523.59 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[1-(cyclopropanecarbonyl)pyrrolidin-2-yl]-1-fluoro-3-phenylmethoxynaphthalen-2-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 155764352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).