5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

C13H10F3N5O4S — CID 171087932

About 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one

5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (PubChem CID 171087932) has the molecular formula C13H10F3N5O4S and a molecular weight of 389.32 g/mol. Its IUPAC name is 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

Molecular Properties

• Compound Name: 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• PubChem CID: 171087932
• Molecular Formula: C13H10F3N5O4S
• Molecular Weight: 389.32 g/mol
• Exact Mass: 389.04
• IUPAC Name: 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one
• SMILES: O=C1CN(c2c(O)cc3nnc(NC4CC4(F)F)cc3c2F)S(=O)(=O)N1
• InChI: InChI=1S/C13H10F3N5O4S/c14-11-5-1-9(17-8-3-13(8,15)16)19-18-6(5)2-7(22)12(11)21-4-10(23)20-26(21,24)25/h1-2,8,22H,3-4H2,(H,17,19)(H,20,23)
• InChIKey: KRILJNRMXOJLNK-UHFFFAOYSA-N
• XLogP: 0.47
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.32
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The IUPAC name of 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one (CID 171087932) is 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one.

What is the SMILES notation for 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The canonical SMILES for 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is O=C1CN(c2c(O)cc3nnc(NC4CC4(F)F)cc3c2F)S(=O)(=O)N1.

What is the InChIKey of 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

The InChIKey is KRILJNRMXOJLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N5O4S/c14-11-5-1-9(17-8-3-13(8,15)16)19-18-6(5)2-7(22)12(11)21-4-10(23)20-26(21,24)25/h1-2,8,22H,3-4H2,(H,17,19)(H,20,23).

What are the key properties of 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one?

5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one has a molecular weight of 389.32 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[(2,2-difluorocyclopropyl)amino]-5-fluoro-7-hydroxycinnolin-6-yl]-1,1-dioxo-1,2,5-thiadiazolidin-3-one is sourced from PubChem (CID 171087932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).