2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

C23H19ClFN3O4 — CID 86766368

IUPAC2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccc(Cl)cc4o3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C23H19ClFN3O4/c1-12-18(10-22(29)30)13(2)28(27-12)11-15-4-6-17(9-19(15)25)26-23(31)21-7-14-3-5-16(24)8-20(14)32-21/h3-9H,10-11H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyRFUQJXMXSQQWEP-UHFFFAOYSA-N
MW455.87 g/mol
LogP4.97
Rot. Bonds6

About 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 86766368) has the molecular formula C23H19ClFN3O4 and a molecular weight of 455.87 g/mol. Its IUPAC name is 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID86766368
Molecular FormulaC23H19ClFN3O4
Molecular Weight455.87 g/mol
Exact Mass455.10
IUPAC Name2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(Cc2ccc(NC(=O)c3cc4ccc(Cl)cc4o3)cc2F)c(C)c1CC(=O)O
InChIInChI=1S/C23H19ClFN3O4/c1-12-18(10-22(29)30)13(2)28(27-12)11-15-4-6-17(9-19(15)25)26-23(31)21-7-14-3-5-16(24)8-20(14)32-21/h3-9H,10-11H2,1-2H3,(H,26,31)(H,29,30)
InChIKeyRFUQJXMXSQQWEP-UHFFFAOYSA-N
XLogP4.97
TPSA97.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.87
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid (CID 86766368) is 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(Cc2ccc(NC(=O)c3cc4ccc(Cl)cc4o3)cc2F)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is RFUQJXMXSQQWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFN3O4/c1-12-18(10-22(29)30)13(2)28(27-12)11-15-4-6-17(9-19(15)25)26-23(31)21-7-14-3-5-16(24)8-20(14)32-21/h3-9H,10-11H2,1-2H3,(H,26,31)(H,29,30).
What are the key properties of 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 455.87 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-[(6-chloro-1-benzofuran-2-carbonyl)amino]-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 86766368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).