2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid

C23H19FN2O6 — CID 10160305

IUPAC2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C23H19FN2O6/c1-13(23(28)29)14-4-5-15(18(24)9-14)11-26-21(27)17-3-2-8-25-22(17)32-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)
InChIKeyUQCFKVOWDSTRHW-UHFFFAOYSA-N
MW438.41 g/mol
LogP3.86
Rot. Bonds7

About 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid

2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid (PubChem CID 10160305) has the molecular formula C23H19FN2O6 and a molecular weight of 438.41 g/mol. Its IUPAC name is 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid
PubChem CID10160305
Molecular FormulaC23H19FN2O6
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Name2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1
InChIInChI=1S/C23H19FN2O6/c1-13(23(28)29)14-4-5-15(18(24)9-14)11-26-21(27)17-3-2-8-25-22(17)32-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29)
InChIKeyUQCFKVOWDSTRHW-UHFFFAOYSA-N
XLogP3.86
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid?
The IUPAC name of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid (CID 10160305) is 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid.
What is the SMILES notation for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid?
The canonical SMILES for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid is CC(C(=O)O)c1ccc(CNC(=O)c2cccnc2Oc2ccc3c(c2)OCO3)c(F)c1.
What is the InChIKey of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid?
The InChIKey is UQCFKVOWDSTRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O6/c1-13(23(28)29)14-4-5-15(18(24)9-14)11-26-21(27)17-3-2-8-25-22(17)32-16-6-7-19-20(10-16)31-12-30-19/h2-10,13H,11-12H2,1H3,(H,26,27)(H,28,29).
What are the key properties of 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid?
2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid has a molecular weight of 438.41 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]propanoic acid is sourced from PubChem (CID 10160305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).