1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone

C23H26F3N5O3S — CID 67410403

About 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone

1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 67410403) has the molecular formula C23H26F3N5O3S and a molecular weight of 509.55 g/mol. Its IUPAC name is 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone
• PubChem CID: 67410403
• Molecular Formula: C23H26F3N5O3S
• Molecular Weight: 509.55 g/mol
• Exact Mass: 509.17
• IUPAC Name: 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone
• SMILES: CC(=O)N1CCN(Cc2cccc(-c3ccc4c(n3)N(C)S(=O)(=O)N4CC3CC3(F)F)c2F)CC1
• InChI: InChI=1S/C23H26F3N5O3S/c1-15(32)30-10-8-29(9-11-30)13-16-4-3-5-18(21(16)24)19-6-7-20-22(27-19)28(2)35(33,34)31(20)14-17-12-23(17,25)26/h3-7,17H,8-14H2,1-2H3
• InChIKey: ZSTRWEKMZJJKPE-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 77.06 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.55
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone?

The IUPAC name of 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone (CID 67410403) is 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone?

The canonical SMILES for 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(Cc2cccc(-c3ccc4c(n3)N(C)S(=O)(=O)N4CC3CC3(F)F)c2F)CC1.

What is the InChIKey of 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone?

The InChIKey is ZSTRWEKMZJJKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N5O3S/c1-15(32)30-10-8-29(9-11-30)13-16-4-3-5-18(21(16)24)19-6-7-20-22(27-19)28(2)35(33,34)31(20)14-17-12-23(17,25)26/h3-7,17H,8-14H2,1-2H3.

What are the key properties of 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone?

1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 509.55 g/mol, XLogP of 2.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[3-[1-[(2,2-difluorocyclopropyl)methyl]-3-methyl-2,2-dioxo-[1,2,5]thiadiazolo[3,4-b]pyridin-5-yl]-2-fluorophenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 67410403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).