N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide

C20H22BrFN4O2 — CID 138734218

IUPACN-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide
SMILESCNCC(=O)N(C)CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H22BrFN4O2/c1-23-12-19(27)26(2)8-3-9-28-14-5-7-15(17(22)11-14)20-16-6-4-13(21)10-18(16)24-25-20/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,24,25)
InChIKeyZPQGEOZZWVDOPK-UHFFFAOYSA-N
MW449.32 g/mol
LogP3.58
Rot. Bonds8

About N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide

N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide (PubChem CID 138734218) has the molecular formula C20H22BrFN4O2 and a molecular weight of 449.32 g/mol. Its IUPAC name is N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide
PubChem CID138734218
Molecular FormulaC20H22BrFN4O2
Molecular Weight449.32 g/mol
Exact Mass448.09
IUPAC NameN-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide
SMILESCNCC(=O)N(C)CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C20H22BrFN4O2/c1-23-12-19(27)26(2)8-3-9-28-14-5-7-15(17(22)11-14)20-16-6-4-13(21)10-18(16)24-25-20/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,24,25)
InChIKeyZPQGEOZZWVDOPK-UHFFFAOYSA-N
XLogP3.58
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.32
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide?
The IUPAC name of N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide (CID 138734218) is N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide.
What is the SMILES notation for N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide?
The canonical SMILES for N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide is CNCC(=O)N(C)CCCOc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide?
The InChIKey is ZPQGEOZZWVDOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrFN4O2/c1-23-12-19(27)26(2)8-3-9-28-14-5-7-15(17(22)11-14)20-16-6-4-13(21)10-18(16)24-25-20/h4-7,10-11,23H,3,8-9,12H2,1-2H3,(H,24,25).
What are the key properties of N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide?
N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide has a molecular weight of 449.32 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenoxy]propyl]-N-methyl-2-(methylamino)acetamide is sourced from PubChem (CID 138734218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).