N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide

C23H22FN3O3 — CID 45167039

IUPACN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)c2ccnn2C)C3)c1
InChIInChI=1S/C23H22FN3O3/c1-13-8-16-10-17(12-25-23(29)21-6-7-26-27(21)3)30-22(16)19(9-13)18-11-15(14(2)28)4-5-20(18)24/h4-9,11,17H,10,12H2,1-3H3,(H,25,29)
InChIKeyWDORGLCAIXYXBJ-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.47
Rot. Bonds5

About N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide

N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide (PubChem CID 45167039) has the molecular formula C23H22FN3O3 and a molecular weight of 407.45 g/mol. Its IUPAC name is N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide
PubChem CID45167039
Molecular FormulaC23H22FN3O3
Molecular Weight407.45 g/mol
Exact Mass407.16
IUPAC NameN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)c2ccnn2C)C3)c1
InChIInChI=1S/C23H22FN3O3/c1-13-8-16-10-17(12-25-23(29)21-6-7-26-27(21)3)30-22(16)19(9-13)18-11-15(14(2)28)4-5-20(18)24/h4-9,11,17H,10,12H2,1-3H3,(H,25,29)
InChIKeyWDORGLCAIXYXBJ-UHFFFAOYSA-N
XLogP3.47
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The IUPAC name of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide (CID 45167039) is N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The canonical SMILES for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide is CC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)c2ccnn2C)C3)c1.
What is the InChIKey of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
The InChIKey is WDORGLCAIXYXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O3/c1-13-8-16-10-17(12-25-23(29)21-6-7-26-27(21)3)30-22(16)19(9-13)18-11-15(14(2)28)4-5-20(18)24/h4-9,11,17H,10,12H2,1-3H3,(H,25,29).
What are the key properties of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide?
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide has a molecular weight of 407.45 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 45167039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).