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

C31H35FN2O4 — CID 126590095

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

2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid (PubChem CID 126590095) has the molecular formula C31H35FN2O4 and a molecular weight of 518.63 g/mol. Its IUPAC name is 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid
• PubChem CID: 126590095
• Molecular Formula: C31H35FN2O4
• Molecular Weight: 518.63 g/mol
• Exact Mass: 518.26
• IUPAC Name: 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid
• SMILES: Cc1nc(CO)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC3(CCC3)CC2)c1CC(=O)O
• InChI: InChI=1S/C31H35FN2O4/c1-21-26(19-28(36)37)30(34-16-14-31(15-17-34)12-2-13-31)29(27(20-35)33-21)23-5-9-25(10-6-23)38-18-11-22-3-7-24(32)8-4-22/h3-10,35H,2,11-20H2,1H3,(H,36,37)
• InChIKey: WABARZDZHUECME-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 82.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.63
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid (CID 126590095) is 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid.

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

The canonical SMILES for 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid is Cc1nc(CO)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC3(CCC3)CC2)c1CC(=O)O.

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

The InChIKey is WABARZDZHUECME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN2O4/c1-21-26(19-28(36)37)30(34-16-14-31(15-17-34)12-2-13-31)29(27(20-35)33-21)23-5-9-25(10-6-23)38-18-11-22-3-7-24(32)8-4-22/h3-10,35H,2,11-20H2,1H3,(H,36,37).

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

2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid has a molecular weight of 518.63 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(7-azaspiro[3.5]nonan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(hydroxymethyl)-2-methyl-3-pyridinyl]acetic acid is sourced from PubChem (CID 126590095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).