1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone

C29H36N8O3S — CID 138686535

About 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone

1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone (PubChem CID 138686535) has the molecular formula C29H36N8O3S and a molecular weight of 576.73 g/mol. Its IUPAC name is 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone.

Molecular Properties

• Compound Name: 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone
• PubChem CID: 138686535
• Molecular Formula: C29H36N8O3S
• Molecular Weight: 576.73 g/mol
• Exact Mass: 576.26
• IUPAC Name: 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone
• SMILES: Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CC6(C5)CS(=O)(=O)C6)CC4)nc3c2C(C)C)cn2ncnc2c1C
• InChI: InChI=1S/C29H36N8O3S/c1-18(2)25-26(21-11-37-28(30-17-31-37)20(4)19(21)3)32-22-5-6-23(33-27(22)25)35-7-9-36(10-8-35)24(38)12-34-13-29(14-34)15-41(39,40)16-29/h5-6,11,17-18,32H,7-10,12-16H2,1-4H3
• InChIKey: ALLNPRHHCPNAKH-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 119.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.73
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone?

The IUPAC name of 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone (CID 138686535) is 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone.

What is the SMILES notation for 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone?

The canonical SMILES for 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone is Cc1c(-c2[nH]c3ccc(N4CCN(C(=O)CN5CC6(C5)CS(=O)(=O)C6)CC4)nc3c2C(C)C)cn2ncnc2c1C.

What is the InChIKey of 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone?

The InChIKey is ALLNPRHHCPNAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N8O3S/c1-18(2)25-26(21-11-37-28(30-17-31-37)20(4)19(21)3)32-22-5-6-23(33-27(22)25)35-7-9-36(10-8-35)24(38)12-34-13-29(14-34)15-41(39,40)16-29/h5-6,11,17-18,32H,7-10,12-16H2,1-4H3.

What are the key properties of 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone?

1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone has a molecular weight of 576.73 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(7,8-dimethyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-propan-2-yl-1H-pyrrolo[3,2-b]pyridin-5-yl]piperazin-1-yl]-2-(2,2-dioxo-2λ6-thia-6-azaspiro[3.3]heptan-6-yl)ethanone is sourced from PubChem (CID 138686535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).