1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

C41H40F6N8O6S2 — CID 162222190

About 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone

1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (PubChem CID 162222190) has the molecular formula C41H40F6N8O6S2 and a molecular weight of 918.94 g/mol. Its IUPAC name is 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
• PubChem CID: 162222190
• Molecular Formula: C41H40F6N8O6S2
• Molecular Weight: 918.94 g/mol
• Exact Mass: 918.24
• IUPAC Name: 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone
• SMILES: O=C(Cc1cc(F)c(F)c(F)c1)C1CCn2ncc(N3CCN(Cc4ccccc4)S3(=O)=O)c2C1.O=C(Cc1cc(F)c(F)c(F)c1)C1CCn2ncc(N3CCNS3(=O)=O)c2C1
• InChI: InChI=1S/C24H23F3N4O3S.C17H17F3N4O3S/c25-19-10-17(11-20(26)24(19)27)12-23(32)18-6-7-30-21(13-18)22(14-28-30)31-9-8-29(35(31,33)34)15-16-4-2-1-3-5-16;18-12-5-10(6-13(19)17(12)20)7-16(25)11-1-3-23-14(8-11)15(9-21-23)24-4-2-22-28(24,26)27/h1-5,10-11,14,18H,6-9,12-13,15H2;5-6,9,11,22H,1-4,7-8H2
• InChIKey: ZUGSDWYBLRJQBX-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 159.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	918.94
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

The IUPAC name of 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone (CID 162222190) is 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone.

What is the SMILES notation for 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

The canonical SMILES for 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is O=C(Cc1cc(F)c(F)c(F)c1)C1CCn2ncc(N3CCN(Cc4ccccc4)S3(=O)=O)c2C1.O=C(Cc1cc(F)c(F)c(F)c1)C1CCn2ncc(N3CCNS3(=O)=O)c2C1.

What is the InChIKey of 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

The InChIKey is ZUGSDWYBLRJQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O3S.C17H17F3N4O3S/c25-19-10-17(11-20(26)24(19)27)12-23(32)18-6-7-30-21(13-18)22(14-28-30)31-9-8-29(35(31,33)34)15-16-4-2-1-3-5-16;18-12-5-10(6-13(19)17(12)20)7-16(25)11-1-3-23-14(8-11)15(9-21-23)24-4-2-22-28(24,26)27/h1-5,10-11,14,18H,6-9,12-13,15H2;5-6,9,11,22H,1-4,7-8H2.

What are the key properties of 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone?

1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone has a molecular weight of 918.94 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(5-benzyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone;1-[3-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]-2-(3,4,5-trifluorophenyl)ethanone is sourced from PubChem (CID 162222190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).