3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

C29H31FN2O5 — CID 129288793

About 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid

3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (PubChem CID 129288793) has the molecular formula C29H31FN2O5 and a molecular weight of 506.57 g/mol. Its IUPAC name is 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• PubChem CID: 129288793
• Molecular Formula: C29H31FN2O5
• Molecular Weight: 506.57 g/mol
• Exact Mass: 506.22
• IUPAC Name: 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid
• SMILES: COc1ccc(F)c(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2OC2CCCC2)c1
• InChI: InChI=1S/C29H31FN2O5/c1-35-22-11-12-26(30)25(14-22)28-29(37-21-6-2-3-7-21)32-20(16-31-28)17-36-23-8-4-5-19(13-23)24(15-27(33)34)18-9-10-18/h4-5,8,11-14,16,18,21,24H,2-3,6-7,9-10,15,17H2,1H3,(H,33,34)
• InChIKey: SAVHFNSYFBUVCC-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 90.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The IUPAC name of 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid (CID 129288793) is 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid.

What is the SMILES notation for 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The canonical SMILES for 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is COc1ccc(F)c(-c2ncc(COc3cccc(C(CC(=O)O)C4CC4)c3)nc2OC2CCCC2)c1.

What is the InChIKey of 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

The InChIKey is SAVHFNSYFBUVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN2O5/c1-35-22-11-12-26(30)25(14-22)28-29(37-21-6-2-3-7-21)32-20(16-31-28)17-36-23-8-4-5-19(13-23)24(15-27(33)34)18-9-10-18/h4-5,8,11-14,16,18,21,24H,2-3,6-7,9-10,15,17H2,1H3,(H,33,34).

What are the key properties of 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid?

3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid has a molecular weight of 506.57 g/mol, XLogP of 6.16, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[6-cyclopentyloxy-5-(2-fluoro-5-methoxyphenyl)pyrazin-2-yl]methoxy]phenyl]-3-cyclopropylpropanoic acid is sourced from PubChem (CID 129288793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).