4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

C27H28FN3O4 — CID 58146169

IUPAC4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)CC4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C27H28FN3O4/c1-27(2)15-20-23(12-17(13-24(20)35-27)26(33)29-25-9-10-31(3)30-25)34-18-7-8-19(21(28)14-18)22(32)11-16-5-4-6-16/h7-10,12-14,16H,4-6,11,15H2,1-3H3,(H,29,30,33)
InChIKeyVKIZJGWTISBCGU-UHFFFAOYSA-N
MW477.54 g/mol
LogP5.69
Rot. Bonds7

About 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (PubChem CID 58146169) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.

Molecular Properties

Compound Name4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
PubChem CID58146169
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Name4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide
SMILESCn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)CC4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1
InChIInChI=1S/C27H28FN3O4/c1-27(2)15-20-23(12-17(13-24(20)35-27)26(33)29-25-9-10-31(3)30-25)34-18-7-8-19(21(28)14-18)22(32)11-16-5-4-6-16/h7-10,12-14,16H,4-6,11,15H2,1-3H3,(H,29,30,33)
InChIKeyVKIZJGWTISBCGU-UHFFFAOYSA-N
XLogP5.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The IUPAC name of 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide (CID 58146169) is 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide.
What is the SMILES notation for 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The canonical SMILES for 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is Cn1ccc(NC(=O)c2cc(Oc3ccc(C(=O)CC4CCC4)c(F)c3)c3c(c2)OC(C)(C)C3)n1.
What is the InChIKey of 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
The InChIKey is VKIZJGWTISBCGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-27(2)15-20-23(12-17(13-24(20)35-27)26(33)29-25-9-10-31(3)30-25)34-18-7-8-19(21(28)14-18)22(32)11-16-5-4-6-16/h7-10,12-14,16H,4-6,11,15H2,1-3H3,(H,29,30,33).
What are the key properties of 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide?
4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide has a molecular weight of 477.54 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-cyclobutylacetyl)-3-fluorophenoxy]-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide is sourced from PubChem (CID 58146169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).