N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide

C27H26N8O3S — CID 138692442

About N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide

N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide (PubChem CID 138692442) has the molecular formula C27H26N8O3S and a molecular weight of 542.63 g/mol. Its IUPAC name is N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide
• PubChem CID: 138692442
• Molecular Formula: C27H26N8O3S
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.18
• IUPAC Name: N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide
• SMILES: Cc1cccc(-n2nc(CC(=O)Nc3ccc(NC4CCS(=O)(=O)C4)cc3)cc2-c2ccc3ncnn3c2)n1
• InChI: InChI=1S/C27H26N8O3S/c1-18-3-2-4-26(30-18)35-24(19-5-10-25-28-17-29-34(25)15-19)13-23(33-35)14-27(36)32-21-8-6-20(7-9-21)31-22-11-12-39(37,38)16-22/h2-10,13,15,17,22,31H,11-12,14,16H2,1H3,(H,32,36)
• InChIKey: SIIVANLFDNCTSZ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 136.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide?

The IUPAC name of N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide (CID 138692442) is N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide.

What is the SMILES notation for N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide?

The canonical SMILES for N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide is Cc1cccc(-n2nc(CC(=O)Nc3ccc(NC4CCS(=O)(=O)C4)cc3)cc2-c2ccc3ncnn3c2)n1.

What is the InChIKey of N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide?

The InChIKey is SIIVANLFDNCTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N8O3S/c1-18-3-2-4-26(30-18)35-24(19-5-10-25-28-17-29-34(25)15-19)13-23(33-35)14-27(36)32-21-8-6-20(7-9-21)31-22-11-12-39(37,38)16-22/h2-10,13,15,17,22,31H,11-12,14,16H2,1H3,(H,32,36).

What are the key properties of N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide?

N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide has a molecular weight of 542.63 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1,1-dioxothiolan-3-yl)amino]phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide is sourced from PubChem (CID 138692442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).