2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide

C29H33N5O6S — CID 126760833

About 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide

2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126760833) has the molecular formula C29H33N5O6S and a molecular weight of 579.68 g/mol. Its IUPAC name is 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
• PubChem CID: 126760833
• Molecular Formula: C29H33N5O6S
• Molecular Weight: 579.68 g/mol
• Exact Mass: 579.22
• IUPAC Name: 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(-c3ccc(NC(=O)COCCOCCOCCOC)cn3)n[nH]c2c1
• InChI: InChI=1S/C29H33N5O6S/c1-30-29(36)23-5-3-4-6-26(23)41-21-8-9-22-25(17-21)33-34-28(22)24-10-7-20(18-31-24)32-27(35)19-40-16-15-39-14-13-38-12-11-37-2/h3-10,17-18H,11-16,19H2,1-2H3,(H,30,36)(H,32,35)(H,33,34)
• InChIKey: QDXSAABTAJJGOJ-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 136.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.68
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?

The IUPAC name of 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126760833) is 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

What is the SMILES notation for 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?

The canonical SMILES for 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(-c3ccc(NC(=O)COCCOCCOCCOC)cn3)n[nH]c2c1.

What is the InChIKey of 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?

The InChIKey is QDXSAABTAJJGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O6S/c1-30-29(36)23-5-3-4-6-26(23)41-21-8-9-22-25(17-21)33-34-28(22)24-10-7-20(18-31-24)32-27(35)19-40-16-15-39-14-13-38-12-11-37-2/h3-10,17-18H,11-16,19H2,1-2H3,(H,30,36)(H,32,35)(H,33,34).

What are the key properties of 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide?

2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 579.68 g/mol, XLogP of 3.77, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[5-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]acetyl]amino]-2-pyridinyl]-1H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 126760833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).