(2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C36H45FN2O4 — CID 126574192

About (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574192) has the molecular formula C36H45FN2O4 and a molecular weight of 588.76 g/mol. Its IUPAC name is (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126574192
• Molecular Formula: C36H45FN2O4
• Molecular Weight: 588.76 g/mol
• Exact Mass: 588.34
• IUPAC Name: (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCCC3(CCCC3)C2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H45FN2O4/c1-24-30(27-11-15-29(16-12-27)42-22-17-26-9-13-28(37)14-10-26)32(39-21-8-20-36(23-39)18-6-7-19-36)31(25(2)38-24)33(34(40)41)43-35(3,4)5/h9-16,33H,6-8,17-23H2,1-5H3,(H,40,41)/t33-/m0/s1
• InChIKey: RPQZBVDKHORYTN-XIFFEERXSA-N
• XLogP: 8.23
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.76
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574192) is (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCCC3(CCCC3)C2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is RPQZBVDKHORYTN-XIFFEERXSA-N. The full InChI is InChI=1S/C36H45FN2O4/c1-24-30(27-11-15-29(16-12-27)42-22-17-26-9-13-28(37)14-10-26)32(39-21-8-20-36(23-39)18-6-7-19-36)31(25(2)38-24)33(34(40)41)43-35(3,4)5/h9-16,33H,6-8,17-23H2,1-5H3,(H,40,41)/t33-/m0/s1.

What are the key properties of (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 588.76 g/mol, XLogP of 8.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(7-azaspiro[4.5]decan-7-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).