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

C25H26FN3O3 — CID 45166714

IUPACN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)n(C)n1
InChIInChI=1S/C25H26FN3O3/c1-5-18-12-23(29(4)28-18)25(31)27-13-19-10-17-8-14(2)9-21(24(17)32-19)20-11-16(15(3)30)6-7-22(20)26/h6-9,11-12,19H,5,10,13H2,1-4H3,(H,27,31)
InChIKeyRQASEDXMIZNJHU-UHFFFAOYSA-N
MW435.50 g/mol
LogP4.03
Rot. Bonds6

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

N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (PubChem CID 45166714) 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-ethyl-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
PubChem CID45166714
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-ethyl-1-methylpyrazole-5-carboxamide
SMILESCCc1cc(C(=O)NCC2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)n(C)n1
InChIInChI=1S/C25H26FN3O3/c1-5-18-12-23(29(4)28-18)25(31)27-13-19-10-17-8-14(2)9-21(24(17)32-19)20-11-16(15(3)30)6-7-22(20)26/h6-9,11-12,19H,5,10,13H2,1-4H3,(H,27,31)
InChIKeyRQASEDXMIZNJHU-UHFFFAOYSA-N
XLogP4.03
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.50
LogP ≤ 54.03
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-ethyl-1-methylpyrazole-5-carboxamide?
The IUPAC name of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide (CID 45166714) is N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The canonical SMILES for N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide is CCc1cc(C(=O)NCC2Cc3cc(C)cc(-c4cc(C(C)=O)ccc4F)c3O2)n(C)n1.
What is the InChIKey of N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide?
The InChIKey is RQASEDXMIZNJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O3/c1-5-18-12-23(29(4)28-18)25(31)27-13-19-10-17-8-14(2)9-21(24(17)32-19)20-11-16(15(3)30)6-7-22(20)26/h6-9,11-12,19H,5,10,13H2,1-4H3,(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-ethyl-1-methylpyrazole-5-carboxamide?
N-[[7-(5-acetyl-2-fluorophenyl)-5-methyl-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide has a molecular weight of 435.50 g/mol, XLogP of 4.03, 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]-3-ethyl-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 45166714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).