6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide

C22H25N3O5 — CID 177176588

IUPAC6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide
SMILES[2H]C([2H])([2H])n1ncc2cc(C(N)=O)c(Oc3ccc(OCCOC4CCOCC4)cc3)cc21
InChIInChI=1S/C22H25N3O5/c1-25-20-13-21(19(22(23)26)12-15(20)14-24-25)30-18-4-2-16(3-5-18)28-10-11-29-17-6-8-27-9-7-17/h2-5,12-14,17H,6-11H2,1H3,(H2,23,26)/i1D3
InChIKeyBZTAYYXIZSSJSN-FIBGUPNXSA-N
MW414.48 g/mol
LogP3.04
Rot. Bonds9

About 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide

6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide (PubChem CID 177176588) has the molecular formula C22H25N3O5 and a molecular weight of 414.48 g/mol. Its IUPAC name is 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide.

Molecular Properties

Compound Name6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide
PubChem CID177176588
Molecular FormulaC22H25N3O5
Molecular Weight414.48 g/mol
Exact Mass414.20
IUPAC Name6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide
SMILES[2H]C([2H])([2H])n1ncc2cc(C(N)=O)c(Oc3ccc(OCCOC4CCOCC4)cc3)cc21
InChIInChI=1S/C22H25N3O5/c1-25-20-13-21(19(22(23)26)12-15(20)14-24-25)30-18-4-2-16(3-5-18)28-10-11-29-17-6-8-27-9-7-17/h2-5,12-14,17H,6-11H2,1H3,(H2,23,26)/i1D3
InChIKeyBZTAYYXIZSSJSN-FIBGUPNXSA-N
XLogP3.04
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.04
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 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide?
The IUPAC name of 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide (CID 177176588) is 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide.
What is the SMILES notation for 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide?
The canonical SMILES for 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide is [2H]C([2H])([2H])n1ncc2cc(C(N)=O)c(Oc3ccc(OCCOC4CCOCC4)cc3)cc21.
What is the InChIKey of 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide?
The InChIKey is BZTAYYXIZSSJSN-FIBGUPNXSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-25-20-13-21(19(22(23)26)12-15(20)14-24-25)30-18-4-2-16(3-5-18)28-10-11-29-17-6-8-27-9-7-17/h2-5,12-14,17H,6-11H2,1H3,(H2,23,26)/i1D3.
What are the key properties of 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide?
6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide has a molecular weight of 414.48 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[2-(oxan-4-yloxy)ethoxy]phenoxy]-1-(trideuteriomethyl)indazole-5-carboxamide is sourced from PubChem (CID 177176588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).