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

C29H43F2N3O3 — CID 135207264

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

(2S)-2-[5-(1,1-difluoropentyl)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2H-pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135207264) has the molecular formula C29H43F2N3O3 and a molecular weight of 519.68 g/mol. Its IUPAC name is (2S)-2-[5-(1,1-difluoropentyl)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2H-pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-(1,1-difluoropentyl)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2H-pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135207264
• Molecular Formula: C29H43F2N3O3
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: (2S)-2-[5-(1,1-difluoropentyl)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2H-pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCCCC(F)(F)C1([C@H](OC(C)(C)C)C(=O)O)C=CC(c2cnc(C)cc2N2CCC(C)(C)CC2)N=C1
• InChI: InChI=1S/C29H43F2N3O3/c1-8-9-11-29(30,31)28(24(25(35)36)37-26(3,4)5)12-10-22(33-19-28)21-18-32-20(2)17-23(21)34-15-13-27(6,7)14-16-34/h10,12,17-19,22,24H,8-9,11,13-16H2,1-7H3,(H,35,36)/t22?,24-,28?/m1/s1
• InChIKey: RIRACMKFFFVMMO-FTVIIMBUSA-N
• XLogP: 6.78
• TPSA: 75.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.68
LogP ≤ 5	6.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[5-(1,1-difluoropentyl)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2H-pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135207264) is (2S)-2-[5-(1,1-difluoropentyl)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2H-pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for (2S)-2-[5-(1,1-difluoropentyl)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2H-pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCCC(F)(F)C1([C@H](OC(C)(C)C)C(=O)O)C=CC(c2cnc(C)cc2N2CCC(C)(C)CC2)N=C1.

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

The InChIKey is RIRACMKFFFVMMO-FTVIIMBUSA-N. The full InChI is InChI=1S/C29H43F2N3O3/c1-8-9-11-29(30,31)28(24(25(35)36)37-26(3,4)5)12-10-22(33-19-28)21-18-32-20(2)17-23(21)34-15-13-27(6,7)14-16-34/h10,12,17-19,22,24H,8-9,11,13-16H2,1-7H3,(H,35,36)/t22?,24-,28?/m1/s1.

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

(2S)-2-[5-(1,1-difluoropentyl)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2H-pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 519.68 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-(1,1-difluoropentyl)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-2H-pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135207264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).