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

C34H40N6O7S — CID 126503635

IUPAC2-[[3-[2-[6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NC(=O)NCCOCCOCCOCCOCCOC)nc3)[nH]nc2c1
InChIInChI=1S/C34H40N6O7S/c1-35-33(41)28-5-3-4-6-31(28)48-26-9-10-27-29(39-40-30(27)23-26)11-7-25-8-12-32(37-24-25)38-34(42)36-13-14-44-17-18-46-21-22-47-20-19-45-16-15-43-2/h3-6,8-10,12,23-24H,13-22H2,1-2H3,(H,35,41)(H,39,40)(H2,36,37,38,42)
InChIKeyDOEJGISFHCUVBZ-UHFFFAOYSA-N
MW676.80 g/mol
LogP3.70
Rot. Bonds19

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

2-[[3-[2-[6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (PubChem CID 126503635) has the molecular formula C34H40N6O7S and a molecular weight of 676.80 g/mol. Its IUPAC name is 2-[[3-[2-[6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide.

Molecular Properties

Compound Name2-[[3-[2-[6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
PubChem CID126503635
Molecular FormulaC34H40N6O7S
Molecular Weight676.80 g/mol
Exact Mass676.27
IUPAC Name2-[[3-[2-[6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide
SMILESCNC(=O)c1ccccc1Sc1ccc2c(C#Cc3ccc(NC(=O)NCCOCCOCCOCCOCCOC)nc3)[nH]nc2c1
InChIInChI=1S/C34H40N6O7S/c1-35-33(41)28-5-3-4-6-31(28)48-26-9-10-27-29(39-40-30(27)23-26)11-7-25-8-12-32(37-24-25)38-34(42)36-13-14-44-17-18-46-21-22-47-20-19-45-16-15-43-2/h3-6,8-10,12,23-24H,13-22H2,1-2H3,(H,35,41)(H,39,40)(H2,36,37,38,42)
InChIKeyDOEJGISFHCUVBZ-UHFFFAOYSA-N
XLogP3.70
TPSA157.95 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.80
LogP ≤ 53.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[6-[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-[6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide (CID 126503635) is 2-[[3-[2-[6-[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-[6-[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-[6-[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#Cc3ccc(NC(=O)NCCOCCOCCOCCOCCOC)nc3)[nH]nc2c1.
What is the InChIKey of 2-[[3-[2-[6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
The InChIKey is DOEJGISFHCUVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O7S/c1-35-33(41)28-5-3-4-6-31(28)48-26-9-10-27-29(39-40-30(27)23-26)11-7-25-8-12-32(37-24-25)38-34(42)36-13-14-44-17-18-46-21-22-47-20-19-45-16-15-43-2/h3-6,8-10,12,23-24H,13-22H2,1-2H3,(H,35,41)(H,39,40)(H2,36,37,38,42).
What are the key properties of 2-[[3-[2-[6-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]-3-pyridinyl]ethynyl]-2H-indazol-6-yl]sulfanyl]-N-methylbenzamide?
2-[[3-[2-[6-[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-[6-[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 126503635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).