2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C25H24FN3O4 — CID 86766363

IUPAC2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)oc2c(F)cccc12
InChIInChI=1S/C25H24FN3O4/c1-4-18-19-6-5-7-21(26)23(19)33-24(18)25(32)27-17-10-8-16(9-11-17)13-29-15(3)20(12-22(30)31)14(2)28-29/h5-11H,4,12-13H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyQXSIEYYKCAVRMN-UHFFFAOYSA-N
MW449.48 g/mol
LogP4.88
Rot. Bonds7

About 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 86766363) has the molecular formula C25H24FN3O4 and a molecular weight of 449.48 g/mol. Its IUPAC name is 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID86766363
Molecular FormulaC25H24FN3O4
Molecular Weight449.48 g/mol
Exact Mass449.18
IUPAC Name2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)oc2c(F)cccc12
InChIInChI=1S/C25H24FN3O4/c1-4-18-19-6-5-7-21(26)23(19)33-24(18)25(32)27-17-10-8-16(9-11-17)13-29-15(3)20(12-22(30)31)14(2)28-29/h5-11H,4,12-13H2,1-3H3,(H,27,32)(H,30,31)
InChIKeyQXSIEYYKCAVRMN-UHFFFAOYSA-N
XLogP4.88
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.48
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 86766363) is 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)cc2)oc2c(F)cccc12.
What is the InChIKey of 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is QXSIEYYKCAVRMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O4/c1-4-18-19-6-5-7-21(26)23(19)33-24(18)25(32)27-17-10-8-16(9-11-17)13-29-15(3)20(12-22(30)31)14(2)28-29/h5-11H,4,12-13H2,1-3H3,(H,27,32)(H,30,31).
What are the key properties of 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 449.48 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(3-ethyl-7-fluoro-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).