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

C27H19FN2O6 — CID 10206414

IUPAC3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)c(F)c2)c1
InChIInChI=1S/C27H19FN2O6/c28-22-12-17(16-3-1-4-18(11-16)27(32)33)6-7-19(22)14-30-25(31)21-5-2-10-29-26(21)36-20-8-9-23-24(13-20)35-15-34-23/h1-13H,14-15H2,(H,30,31)(H,32,33)
InChIKeyNTXVTAALNBEOTJ-UHFFFAOYSA-N
MW486.46 g/mol
LogP5.04
Rot. Bonds7

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

3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid (PubChem CID 10206414) has the molecular formula C27H19FN2O6 and a molecular weight of 486.46 g/mol. Its IUPAC name is 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid.

Molecular Properties

Compound Name3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid
PubChem CID10206414
Molecular FormulaC27H19FN2O6
Molecular Weight486.46 g/mol
Exact Mass486.12
IUPAC Name3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)c(F)c2)c1
InChIInChI=1S/C27H19FN2O6/c28-22-12-17(16-3-1-4-18(11-16)27(32)33)6-7-19(22)14-30-25(31)21-5-2-10-29-26(21)36-20-8-9-23-24(13-20)35-15-34-23/h1-13H,14-15H2,(H,30,31)(H,32,33)
InChIKeyNTXVTAALNBEOTJ-UHFFFAOYSA-N
XLogP5.04
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.46
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid?
The IUPAC name of 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid (CID 10206414) is 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid.
What is the SMILES notation for 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid?
The canonical SMILES for 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid is O=C(O)c1cccc(-c2ccc(CNC(=O)c3cccnc3Oc3ccc4c(c3)OCO4)c(F)c2)c1.
What is the InChIKey of 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid?
The InChIKey is NTXVTAALNBEOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN2O6/c28-22-12-17(16-3-1-4-18(11-16)27(32)33)6-7-19(22)14-30-25(31)21-5-2-10-29-26(21)36-20-8-9-23-24(13-20)35-15-34-23/h1-13H,14-15H2,(H,30,31)(H,32,33).
What are the key properties of 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid?
3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid has a molecular weight of 486.46 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[[2-(1,3-benzodioxol-5-yloxy)pyridine-3-carbonyl]amino]methyl]-3-fluorophenyl]benzoic acid is sourced from PubChem (CID 10206414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).