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

C26H28FN3O3 — CID 45167495

IUPACN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)C(C)n2nc(C)cc2C)C3)c1
InChIInChI=1S/C26H28FN3O3/c1-14-8-20-11-21(13-28-26(32)17(4)30-16(3)10-15(2)29-30)33-25(20)23(9-14)22-12-19(18(5)31)6-7-24(22)27/h6-10,12,17,21H,11,13H2,1-5H3,(H,28,32)
InChIKeySFWLVBAKJKYQFX-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.50
Rot. Bonds6

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

N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide (PubChem CID 45167495) has the molecular formula C26H28FN3O3 and a molecular weight of 449.53 g/mol. Its IUPAC name is N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
PubChem CID45167495
Molecular FormulaC26H28FN3O3
Molecular Weight449.53 g/mol
Exact Mass449.21
IUPAC NameN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)C(C)n2nc(C)cc2C)C3)c1
InChIInChI=1S/C26H28FN3O3/c1-14-8-20-11-21(13-28-26(32)17(4)30-16(3)10-15(2)29-30)33-25(20)23(9-14)22-12-19(18(5)31)6-7-24(22)27/h6-10,12,17,21H,11,13H2,1-5H3,(H,28,32)
InChIKeySFWLVBAKJKYQFX-UHFFFAOYSA-N
XLogP4.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(3,5-dimethylpyrazol-1-yl)propanamide?
The IUPAC name of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide (CID 45167495) is N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide.
What is the SMILES notation for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide is CC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)C(C)n2nc(C)cc2C)C3)c1.
What is the InChIKey of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
The InChIKey is SFWLVBAKJKYQFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3/c1-14-8-20-11-21(13-28-26(32)17(4)30-16(3)10-15(2)29-30)33-25(20)23(9-14)22-12-19(18(5)31)6-7-24(22)27/h6-10,12,17,21H,11,13H2,1-5H3,(H,28,32).
What are the key properties of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide?
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(3,5-dimethylpyrazol-1-yl)propanamide has a molecular weight of 449.53 g/mol, XLogP of 4.50, 6 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-(3,5-dimethylpyrazol-1-yl)propanamide is sourced from PubChem (CID 45167495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).