2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine

C22H23FN4O2S — CID 71286425

IUPAC2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCn1cc(-c2cc3nccc(Oc4ccc(C)cc4F)c3s2)cn1
InChIInChI=1S/C22H23FN4O2S/c1-15-3-4-19(17(23)11-15)29-20-5-6-25-18-12-21(30-22(18)20)16-13-26-27(14-16)9-7-24-8-10-28-2/h3-6,11-14,24H,7-10H2,1-2H3
InChIKeyHWSQUEAVFHWRHS-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.64
Rot. Bonds9

About 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine

2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine (PubChem CID 71286425) has the molecular formula C22H23FN4O2S and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine.

Molecular Properties

Compound Name2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine
PubChem CID71286425
Molecular FormulaC22H23FN4O2S
Molecular Weight426.52 g/mol
Exact Mass426.15
IUPAC Name2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine
SMILESCOCCNCCn1cc(-c2cc3nccc(Oc4ccc(C)cc4F)c3s2)cn1
InChIInChI=1S/C22H23FN4O2S/c1-15-3-4-19(17(23)11-15)29-20-5-6-25-18-12-21(30-22(18)20)16-13-26-27(14-16)9-7-24-8-10-28-2/h3-6,11-14,24H,7-10H2,1-2H3
InChIKeyHWSQUEAVFHWRHS-UHFFFAOYSA-N
XLogP4.64
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine?
The IUPAC name of 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine (CID 71286425) is 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine.
What is the SMILES notation for 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine?
The canonical SMILES for 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine is COCCNCCn1cc(-c2cc3nccc(Oc4ccc(C)cc4F)c3s2)cn1.
What is the InChIKey of 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine?
The InChIKey is HWSQUEAVFHWRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O2S/c1-15-3-4-19(17(23)11-15)29-20-5-6-25-18-12-21(30-22(18)20)16-13-26-27(14-16)9-7-24-8-10-28-2/h3-6,11-14,24H,7-10H2,1-2H3.
What are the key properties of 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine?
2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine has a molecular weight of 426.52 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[7-(2-fluoro-4-methylphenoxy)thieno[3,2-b]pyridin-2-yl]pyrazol-1-yl]-N-(2-methoxyethyl)ethanamine is sourced from PubChem (CID 71286425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).