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

C25H26FN3O3 — CID 45191670

IUPACN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)CCn2ccc(C)n2)C3)c1
InChIInChI=1S/C25H26FN3O3/c1-15-10-19-12-20(14-27-24(31)7-9-29-8-6-16(2)28-29)32-25(19)22(11-15)21-13-18(17(3)30)4-5-23(21)26/h4-6,8,10-11,13,20H,7,9,12,14H2,1-3H3,(H,27,31)
InChIKeyLZAZYVZOLHDHDG-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.02
Rot. Bonds7

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

N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide (PubChem CID 45191670) has the molecular formula C25H26FN3O3 and a molecular weight of 435.50 g/mol. Its IUPAC name is N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide
PubChem CID45191670
Molecular FormulaC25H26FN3O3
Molecular Weight435.50 g/mol
Exact Mass435.20
IUPAC NameN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide
SMILESCC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)CCn2ccc(C)n2)C3)c1
InChIInChI=1S/C25H26FN3O3/c1-15-10-19-12-20(14-27-24(31)7-9-29-8-6-16(2)28-29)32-25(19)22(11-15)21-13-18(17(3)30)4-5-23(21)26/h4-6,8,10-11,13,20H,7,9,12,14H2,1-3H3,(H,27,31)
InChIKeyLZAZYVZOLHDHDG-UHFFFAOYSA-N
XLogP4.02
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.02
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]-3-(3-methylpyrazol-1-yl)propanamide?
The IUPAC name of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide (CID 45191670) is N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-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]-3-(3-methylpyrazol-1-yl)propanamide?
The canonical SMILES for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide is CC(=O)c1ccc(F)c(-c2cc(C)cc3c2OC(CNC(=O)CCn2ccc(C)n2)C3)c1.
What is the InChIKey of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide?
The InChIKey is LZAZYVZOLHDHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-15-10-19-12-20(14-27-24(31)7-9-29-8-6-16(2)28-29)32-25(19)22(11-15)21-13-18(17(3)30)4-5-23(21)26/h4-6,8,10-11,13,20H,7,9,12,14H2,1-3H3,(H,27,31).
What are the key properties of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide?
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-(3-methylpyrazol-1-yl)propanamide has a molecular weight of 435.50 g/mol, XLogP of 4.02, 7 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]-3-(3-methylpyrazol-1-yl)propanamide is sourced from PubChem (CID 45191670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).