5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid

C29H27FN2O5 — CID 20602361

IUPAC5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(CC)Oc1ccc2cc(Oc3ccc(CC(=O)Nc4ccc(F)cc4C(=O)O)cn3)ccc2c1
InChIInChI=1S/C29H27FN2O5/c1-3-22(4-2)36-23-9-6-20-15-24(10-7-19(20)14-23)37-28-12-5-18(17-31-28)13-27(33)32-26-11-8-21(30)16-25(26)29(34)35/h5-12,14-17,22H,3-4,13H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyWLCLMWQPGHWWRU-UHFFFAOYSA-N
MW502.54 g/mol
LogP6.61
Rot. Bonds10

About 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid

5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid (PubChem CID 20602361) has the molecular formula C29H27FN2O5 and a molecular weight of 502.54 g/mol. Its IUPAC name is 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid
PubChem CID20602361
Molecular FormulaC29H27FN2O5
Molecular Weight502.54 g/mol
Exact Mass502.19
IUPAC Name5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid
SMILESCCC(CC)Oc1ccc2cc(Oc3ccc(CC(=O)Nc4ccc(F)cc4C(=O)O)cn3)ccc2c1
InChIInChI=1S/C29H27FN2O5/c1-3-22(4-2)36-23-9-6-20-15-24(10-7-19(20)14-23)37-28-12-5-18(17-31-28)13-27(33)32-26-11-8-21(30)16-25(26)29(34)35/h5-12,14-17,22H,3-4,13H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyWLCLMWQPGHWWRU-UHFFFAOYSA-N
XLogP6.61
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.54
LogP ≤ 56.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid (CID 20602361) is 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid is CCC(CC)Oc1ccc2cc(Oc3ccc(CC(=O)Nc4ccc(F)cc4C(=O)O)cn3)ccc2c1.
What is the InChIKey of 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid?
The InChIKey is WLCLMWQPGHWWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O5/c1-3-22(4-2)36-23-9-6-20-15-24(10-7-19(20)14-23)37-28-12-5-18(17-31-28)13-27(33)32-26-11-8-21(30)16-25(26)29(34)35/h5-12,14-17,22H,3-4,13H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid?
5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid has a molecular weight of 502.54 g/mol, XLogP of 6.61, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[2-[6-(6-pentan-3-yloxynaphthalen-2-yl)oxy-3-pyridinyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20602361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).