(2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H47FN2O5 — CID 126573862

About (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126573862) has the molecular formula C37H47FN2O5 and a molecular weight of 618.79 g/mol. Its IUPAC name is (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126573862
• Molecular Formula: C37H47FN2O5
• Molecular Weight: 618.79 g/mol
• Exact Mass: 618.35
• IUPAC Name: (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC3(CCC3)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C37H47FN2O5/c1-6-43-24-30-32(27-10-14-29(15-11-27)44-23-16-26-8-12-28(38)13-9-26)33(40-21-19-37(20-22-40)17-7-18-37)31(25(2)39-30)34(35(41)42)45-36(3,4)5/h8-15,34H,6-7,16-24H2,1-5H3,(H,41,42)/t34-/m0/s1
• InChIKey: VPYJONBGXKDDJQ-UMSFTDKQSA-N
• XLogP: 8.07
• TPSA: 81.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.79
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126573862) is (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCOCc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC3(CCC3)CC2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is VPYJONBGXKDDJQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H47FN2O5/c1-6-43-24-30-32(27-10-14-29(15-11-27)44-23-16-26-8-12-28(38)13-9-26)33(40-21-19-37(20-22-40)17-7-18-37)31(25(2)39-30)34(35(41)42)45-36(3,4)5/h8-15,34H,6-7,16-24H2,1-5H3,(H,41,42)/t34-/m0/s1.

What are the key properties of (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 618.79 g/mol, XLogP of 8.07, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-(ethoxymethyl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126573862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).