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

C24H22FN3O4 — CID 59054498

IUPAC2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C24H22FN3O4/c1-13-19-10-17(25)6-9-21(19)32-23(13)24(31)26-18-7-4-16(5-8-18)12-28-15(3)20(11-22(29)30)14(2)27-28/h4-10H,11-12H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyGQUXKUQJYPOKFH-UHFFFAOYSA-N
MW435.46 g/mol
LogP4.62
Rot. Bonds6

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

2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 59054498) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is 2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID59054498
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)c(C)c1CC(=O)O
InChIInChI=1S/C24H22FN3O4/c1-13-19-10-17(25)6-9-21(19)32-23(13)24(31)26-18-7-4-16(5-8-18)12-28-15(3)20(11-22(29)30)14(2)27-28/h4-10H,11-12H2,1-3H3,(H,26,31)(H,29,30)
InChIKeyGQUXKUQJYPOKFH-UHFFFAOYSA-N
XLogP4.62
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 59054498) is 2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3oc4ccc(F)cc4c3C)cc2)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is GQUXKUQJYPOKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-13-19-10-17(25)6-9-21(19)32-23(13)24(31)26-18-7-4-16(5-8-18)12-28-15(3)20(11-22(29)30)14(2)27-28/h4-10H,11-12H2,1-3H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 435.46 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(5-fluoro-3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 59054498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).