4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid

C26H21N5O3 — CID 177379114

IUPAC4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cncc(-n3ncc4ccc(NCCOc5ccccc5)cc43)n2)cc1
InChIInChI=1S/C26H21N5O3/c32-26(33)19-8-6-18(7-9-19)23-16-27-17-25(30-23)31-24-14-21(11-10-20(24)15-29-31)28-12-13-34-22-4-2-1-3-5-22/h1-11,14-17,28H,12-13H2,(H,32,33)
InChIKeyBQBOPOXTEJBLOH-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.67
Rot. Bonds8

About 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid

4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid (PubChem CID 177379114) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
PubChem CID177379114
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Name4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2cncc(-n3ncc4ccc(NCCOc5ccccc5)cc43)n2)cc1
InChIInChI=1S/C26H21N5O3/c32-26(33)19-8-6-18(7-9-19)23-16-27-17-25(30-23)31-24-14-21(11-10-20(24)15-29-31)28-12-13-34-22-4-2-1-3-5-22/h1-11,14-17,28H,12-13H2,(H,32,33)
InChIKeyBQBOPOXTEJBLOH-UHFFFAOYSA-N
XLogP4.67
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.67
H-Bond Donors ≤ 52
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 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid?
The IUPAC name of 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid (CID 177379114) is 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid is O=C(O)c1ccc(-c2cncc(-n3ncc4ccc(NCCOc5ccccc5)cc43)n2)cc1.
What is the InChIKey of 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid?
The InChIKey is BQBOPOXTEJBLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c32-26(33)19-8-6-18(7-9-19)23-16-27-17-25(30-23)31-24-14-21(11-10-20(24)15-29-31)28-12-13-34-22-4-2-1-3-5-22/h1-11,14-17,28H,12-13H2,(H,32,33).
What are the key properties of 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid?
4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid has a molecular weight of 451.49 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[6-(2-phenoxyethylamino)indazol-1-yl]pyrazin-2-yl]benzoic acid is sourced from PubChem (CID 177379114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).