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

C25H23F2N3O4 — CID 86766376

IUPAC2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)oc2ccc(F)cc12
InChIInChI=1S/C25H23F2N3O4/c1-4-18-20-9-16(26)6-8-22(20)34-24(18)25(33)28-17-7-5-15(21(27)10-17)12-30-14(3)19(11-23(31)32)13(2)29-30/h5-10H,4,11-12H2,1-3H3,(H,28,33)(H,31,32)
InChIKeyWQUIQMKOTBGRTE-UHFFFAOYSA-N
MW467.47 g/mol
LogP5.01
Rot. Bonds7

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

2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 86766376) has the molecular formula C25H23F2N3O4 and a molecular weight of 467.47 g/mol. Its IUPAC name is 2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID86766376
Molecular FormulaC25H23F2N3O4
Molecular Weight467.47 g/mol
Exact Mass467.17
IUPAC Name2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)oc2ccc(F)cc12
InChIInChI=1S/C25H23F2N3O4/c1-4-18-20-9-16(26)6-8-22(20)34-24(18)25(33)28-17-7-5-15(21(27)10-17)12-30-14(3)19(11-23(31)32)13(2)29-30/h5-10H,4,11-12H2,1-3H3,(H,28,33)(H,31,32)
InChIKeyWQUIQMKOTBGRTE-UHFFFAOYSA-N
XLogP5.01
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.47
LogP ≤ 55.01
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-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 86766376) is 2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is CCc1c(C(=O)Nc2ccc(Cn3nc(C)c(CC(=O)O)c3C)c(F)c2)oc2ccc(F)cc12.
What is the InChIKey of 2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is WQUIQMKOTBGRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2N3O4/c1-4-18-20-9-16(26)6-8-22(20)34-24(18)25(33)28-17-7-5-15(21(27)10-17)12-30-14(3)19(11-23(31)32)13(2)29-30/h5-10H,4,11-12H2,1-3H3,(H,28,33)(H,31,32).
What are the key properties of 2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(3-ethyl-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 467.47 g/mol, XLogP of 5.01, 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-5-fluoro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).