2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid

C21H14FN3O5 — CID 42634845

IUPAC2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(-c2ccc(F)cc2)c2nc(-c3ccccc3)oc2c1O
InChIInChI=1S/C21H14FN3O5/c22-13-8-6-11(7-9-13)15-16-19(30-21(25-16)12-4-2-1-3-5-12)18(28)17(24-15)20(29)23-10-14(26)27/h1-9,28H,10H2,(H,23,29)(H,26,27)
InChIKeyNKPNTJDYPYWHAB-UHFFFAOYSA-N
MW407.36 g/mol
LogP3.22
Rot. Bonds5

About 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid

2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid (PubChem CID 42634845) has the molecular formula C21H14FN3O5 and a molecular weight of 407.36 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid
PubChem CID42634845
Molecular FormulaC21H14FN3O5
Molecular Weight407.36 g/mol
Exact Mass407.09
IUPAC Name2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1nc(-c2ccc(F)cc2)c2nc(-c3ccccc3)oc2c1O
InChIInChI=1S/C21H14FN3O5/c22-13-8-6-11(7-9-13)15-16-19(30-21(25-16)12-4-2-1-3-5-12)18(28)17(24-15)20(29)23-10-14(26)27/h1-9,28H,10H2,(H,23,29)(H,26,27)
InChIKeyNKPNTJDYPYWHAB-UHFFFAOYSA-N
XLogP3.22
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.36
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid (CID 42634845) is 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1nc(-c2ccc(F)cc2)c2nc(-c3ccccc3)oc2c1O.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid?
The InChIKey is NKPNTJDYPYWHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O5/c22-13-8-6-11(7-9-13)15-16-19(30-21(25-16)12-4-2-1-3-5-12)18(28)17(24-15)20(29)23-10-14(26)27/h1-9,28H,10H2,(H,23,29)(H,26,27).
What are the key properties of 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid?
2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid has a molecular weight of 407.36 g/mol, XLogP of 3.22, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-7-hydroxy-2-phenyl-[1,3]oxazolo[4,5-c]pyridine-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 42634845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).