(2S)-2-[4-(2-azaspiro[4.6]undecan-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C37H47FN2O4 — CID 126573852

About (2S)-2-[4-(2-azaspiro[4.6]undecan-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(2-azaspiro[4.6]undecan-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126573852) has the molecular formula C37H47FN2O4 and a molecular weight of 602.79 g/mol. Its IUPAC name is (2S)-2-[4-(2-azaspiro[4.6]undecan-2-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-(2-azaspiro[4.6]undecan-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126573852
• Molecular Formula: C37H47FN2O4
• Molecular Weight: 602.79 g/mol
• Exact Mass: 602.35
• IUPAC Name: (2S)-2-[4-(2-azaspiro[4.6]undecan-2-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(N2CCC3(CCCCCC3)C2)c1-c1ccc(OCCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C37H47FN2O4/c1-25-31(28-12-16-30(17-13-28)43-23-18-27-10-14-29(38)15-11-27)33(40-22-21-37(24-40)19-8-6-7-9-20-37)32(26(2)39-25)34(35(41)42)44-36(3,4)5/h10-17,34H,6-9,18-24H2,1-5H3,(H,41,42)/t34-/m0/s1
• InChIKey: MSQWYPHSMBMCNB-UMSFTDKQSA-N
• XLogP: 8.62
• TPSA: 71.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.79
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-azaspiro[4.6]undecan-2-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-(2-azaspiro[4.6]undecan-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126573852) is (2S)-2-[4-(2-azaspiro[4.6]undecan-2-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-(2-azaspiro[4.6]undecan-2-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-(2-azaspiro[4.6]undecan-2-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(N2CCC3(CCCCCC3)C2)c1-c1ccc(OCCc2ccc(F)cc2)cc1.

What is the InChIKey of (2S)-2-[4-(2-azaspiro[4.6]undecan-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is MSQWYPHSMBMCNB-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H47FN2O4/c1-25-31(28-12-16-30(17-13-28)43-23-18-27-10-14-29(38)15-11-27)33(40-22-21-37(24-40)19-8-6-7-9-20-37)32(26(2)39-25)34(35(41)42)44-36(3,4)5/h10-17,34H,6-9,18-24H2,1-5H3,(H,41,42)/t34-/m0/s1.

What are the key properties of (2S)-2-[4-(2-azaspiro[4.6]undecan-2-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(2-azaspiro[4.6]undecan-2-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 602.79 g/mol, XLogP of 8.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(2-azaspiro[4.6]undecan-2-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 126573852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).