2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

C26H26FN3O4 — CID 58071770

IUPAC2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NCc3cc4ccccc4o3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C26H26FN3O4/c1-3-22-20(13-25(31)32)23(4-2)30(29-22)15-18-10-9-17(12-21(18)27)26(33)28-14-19-11-16-7-5-6-8-24(16)34-19/h5-12H,3-4,13-15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyWOKLKWPWQKKTDK-UHFFFAOYSA-N
MW463.51 g/mol
LogP4.50
Rot. Bonds9

About 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid

2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (PubChem CID 58071770) has the molecular formula C26H26FN3O4 and a molecular weight of 463.51 g/mol. Its IUPAC name is 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
PubChem CID58071770
Molecular FormulaC26H26FN3O4
Molecular Weight463.51 g/mol
Exact Mass463.19
IUPAC Name2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
SMILESCCc1nn(Cc2ccc(C(=O)NCc3cc4ccccc4o3)cc2F)c(CC)c1CC(=O)O
InChIInChI=1S/C26H26FN3O4/c1-3-22-20(13-25(31)32)23(4-2)30(29-22)15-18-10-9-17(12-21(18)27)26(33)28-14-19-11-16-7-5-6-8-24(16)34-19/h5-12H,3-4,13-15H2,1-2H3,(H,28,33)(H,31,32)
InChIKeyWOKLKWPWQKKTDK-UHFFFAOYSA-N
XLogP4.50
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.51
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid (CID 58071770) is 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is CCc1nn(Cc2ccc(C(=O)NCc3cc4ccccc4o3)cc2F)c(CC)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
The InChIKey is WOKLKWPWQKKTDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN3O4/c1-3-22-20(13-25(31)32)23(4-2)30(29-22)15-18-10-9-17(12-21(18)27)26(33)28-14-19-11-16-7-5-6-8-24(16)34-19/h5-12H,3-4,13-15H2,1-2H3,(H,28,33)(H,31,32).
What are the key properties of 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid?
2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid has a molecular weight of 463.51 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-(1-benzofuran-2-ylmethylcarbamoyl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 58071770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).