(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C29H42FN3O3 — CID 147701000

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 147701000) has the molecular formula C29H42FN3O3 and a molecular weight of 499.67 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 147701000
• Molecular Formula: C29H42FN3O3
• Molecular Weight: 499.67 g/mol
• Exact Mass: 499.32
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCCCCc1ncc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1F
• InChI: InChI=1S/C29H42FN3O3/c1-8-9-10-11-23-22(30)16-20(17-32-23)21-18-31-19(2)24(26(27(34)35)36-28(3,4)5)25(21)33-14-12-29(6,7)13-15-33/h16-18,26H,8-15H2,1-7H3,(H,34,35)/t26-/m0/s1
• InChIKey: GSVNEFYABIXQGI-SANMLTNESA-N
• XLogP: 6.89
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.67
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 147701000) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCCCc1ncc(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1F.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is GSVNEFYABIXQGI-SANMLTNESA-N. The full InChI is InChI=1S/C29H42FN3O3/c1-8-9-10-11-23-22(30)16-20(17-32-23)21-18-31-19(2)24(26(27(34)35)36-28(3,4)5)25(21)33-14-12-29(6,7)13-15-33/h16-18,26H,8-15H2,1-7H3,(H,34,35)/t26-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 499.67 g/mol, XLogP of 6.89, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-6-pentyl-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 147701000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).