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

C32H36N6O6S — CID 126503645

IUPAC2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NC(=O)NCCOCCOCCOCCOC)cn3)[nH]nc2c1
InChIInChI=1S/C32H36N6O6S/c1-33-31(39)27-5-3-4-6-30(27)45-25-10-11-26-28(37-38-29(26)21-25)12-9-23-7-8-24(22-35-23)36-32(40)34-13-14-42-17-18-44-20-19-43-16-15-41-2/h3-8,10-11,21-22H,13-20H2,1-2H3,(H,33,39)(H,37,38)(H2,34,36,40)
InChIKeySVCIKGAWIZXXRA-UHFFFAOYSA-N
MW632.74 g/mol
LogP3.69
Rot. Bonds16

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

2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126503645) has the molecular formula C32H36N6O6S and a molecular weight of 632.74 g/mol. Its IUPAC name is 2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
PubChem CID126503645
Molecular FormulaC32H36N6O6S
Molecular Weight632.74 g/mol
Exact Mass632.24
IUPAC Name2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NC(=O)NCCOCCOCCOCCOC)cn3)[nH]nc2c1
InChIInChI=1S/C32H36N6O6S/c1-33-31(39)27-5-3-4-6-30(27)45-25-10-11-26-28(37-38-29(26)21-25)12-9-23-7-8-24(22-35-23)36-32(40)34-13-14-42-17-18-44-20-19-43-16-15-41-2/h3-8,10-11,21-22H,13-20H2,1-2H3,(H,33,39)(H,37,38)(H2,34,36,40)
InChIKeySVCIKGAWIZXXRA-UHFFFAOYSA-N
XLogP3.69
TPSA148.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.74
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The IUPAC name of 2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126503645) is 2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.
What is the SMILES notation for 2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The canonical SMILES for 2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is CNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NC(=O)NCCOCCOCCOCCOC)cn3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is SVCIKGAWIZXXRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O6S/c1-33-31(39)27-5-3-4-6-30(27)45-25-10-11-26-28(37-38-29(26)21-25)12-9-23-7-8-24(22-35-23)36-32(40)34-13-14-42-17-18-44-20-19-43-16-15-41-2/h3-8,10-11,21-22H,13-20H2,1-2H3,(H,33,39)(H,37,38)(H2,34,36,40).
What are the key properties of 2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide has a molecular weight of 632.74 g/mol, XLogP of 3.69, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-[5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylcarbamoylamino]-2-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide is sourced from PubChem (CID 126503645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).