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

C42H56FN3O4 — CID 126574146

About (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-[(cyclohexylmethylamino)methyl]-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-[(cyclohexylmethylamino)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126574146) has the molecular formula C42H56FN3O4 and a molecular weight of 685.93 g/mol. Its IUPAC name is (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-[(cyclohexylmethylamino)methyl]-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-[(cyclohexylmethylamino)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126574146
• Molecular Formula: C42H56FN3O4
• Molecular Weight: 685.93 g/mol
• Exact Mass: 685.43
• IUPAC Name: (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-[(cyclohexylmethylamino)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(CNCC2CCCCC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC3(CCC3)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C42H56FN3O4/c1-29-36(39(40(47)48)50-41(2,3)4)38(46-24-22-42(23-25-46)20-8-21-42)37(35(45-29)28-44-27-31-9-6-5-7-10-31)32-13-17-34(18-14-32)49-26-19-30-11-15-33(43)16-12-30/h11-18,31,39,44H,5-10,19-28H2,1-4H3,(H,47,48)/t39-/m0/s1
• InChIKey: FCXUNITWYOKSCP-KDXMTYKHSA-N
• XLogP: 9.20
• TPSA: 83.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.93
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	2
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-[(cyclohexylmethylamino)methyl]-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-[(cyclohexylmethylamino)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126574146) is (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-[(cyclohexylmethylamino)methyl]-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-[(cyclohexylmethylamino)methyl]-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-[(cyclohexylmethylamino)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(CNCC2CCCCC2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC3(CCC3)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is FCXUNITWYOKSCP-KDXMTYKHSA-N. The full InChI is InChI=1S/C42H56FN3O4/c1-29-36(39(40(47)48)50-41(2,3)4)38(46-24-22-42(23-25-46)20-8-21-42)37(35(45-29)28-44-27-31-9-6-5-7-10-31)32-13-17-34(18-14-32)49-26-19-30-11-15-33(43)16-12-30/h11-18,31,39,44H,5-10,19-28H2,1-4H3,(H,47,48)/t39-/m0/s1.

What are the key properties of (2S)-2-[4-(7-azaspiro[3.5]nonan-7-yl)-6-[(cyclohexylmethylamino)methyl]-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-[(cyclohexylmethylamino)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 685.93 g/mol, XLogP of 9.20, 13 rotatable bonds, 2 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-[(cyclohexylmethylamino)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126574146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).