2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid

C26H22FN3O5 — CID 50924569

IUPAC2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)nc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C26H22FN3O5/c1-15(20-5-3-4-6-21(20)27)34-26(33)29-24-16(2)35-30-25(24)19-11-12-22(28-14-19)18-9-7-17(8-10-18)13-23(31)32/h3-12,14-15H,13H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyZHBVAGNZGSBJLE-UHFFFAOYSA-N
MW475.48 g/mol
LogP5.79
Rot. Bonds7

About 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid

2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid (PubChem CID 50924569) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid
PubChem CID50924569
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Name2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid
SMILESCc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)nc2)c1NC(=O)OC(C)c1ccccc1F
InChIInChI=1S/C26H22FN3O5/c1-15(20-5-3-4-6-21(20)27)34-26(33)29-24-16(2)35-30-25(24)19-11-12-22(28-14-19)18-9-7-17(8-10-18)13-23(31)32/h3-12,14-15H,13H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyZHBVAGNZGSBJLE-UHFFFAOYSA-N
XLogP5.79
TPSA114.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.48
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid (CID 50924569) is 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid is Cc1onc(-c2ccc(-c3ccc(CC(=O)O)cc3)nc2)c1NC(=O)OC(C)c1ccccc1F.
What is the InChIKey of 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid?
The InChIKey is ZHBVAGNZGSBJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-15(20-5-3-4-6-21(20)27)34-26(33)29-24-16(2)35-30-25(24)19-11-12-22(28-14-19)18-9-7-17(8-10-18)13-23(31)32/h3-12,14-15H,13H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid?
2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid has a molecular weight of 475.48 g/mol, XLogP of 5.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[4-[1-(2-fluorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]-2-pyridinyl]phenyl]acetic acid is sourced from PubChem (CID 50924569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).