2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

C34H40N6O7S — CID 126503670

About 2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide

2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126503670) has the molecular formula C34H40N6O7S and a molecular weight of 676.80 g/mol. Its IUPAC name is 2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
• PubChem CID: 126503670
• Molecular Formula: C34H40N6O7S
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.27
• IUPAC Name: 2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
• SMILES: CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cncc(NC(=O)NCCOCCOCCOCCOCCOC)c3)[nH]nc2c1
• InChI: InChI=1S/C34H40N6O7S/c1-35-33(41)29-5-3-4-6-32(29)48-27-8-9-28-30(39-40-31(28)22-27)10-7-25-21-26(24-36-23-25)38-34(42)37-11-12-44-15-16-46-19-20-47-18-17-45-14-13-43-2/h3-6,8-9,21-24H,11-20H2,1-2H3,(H,35,41)(H,39,40)(H2,37,38,42)
• InChIKey: PLMWFMWZIOXTFY-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 157.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126503670) is 2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

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

The canonical SMILES for 2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3cncc(NC(=O)NCCOCCOCCOCCOCCOC)c3)[nH]nc2c1.

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

The InChIKey is PLMWFMWZIOXTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O7S/c1-35-33(41)29-5-3-4-6-32(29)48-27-8-9-28-30(39-40-31(28)22-27)10-7-25-21-26(24-36-23-25)38-34(42)37-11-12-44-15-16-46-19-20-47-18-17-45-14-13-43-2/h3-6,8-9,21-24H,11-20H2,1-2H3,(H,35,41)(H,39,40)(H2,37,38,42).

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

2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 676.80 g/mol, XLogP of 3.70, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[5-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 126503670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).