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

C29H43F2N3O3 — CID 135207265

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

2-[3-(1,1-difluoropentyl)-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-4H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135207265) has the molecular formula C29H43F2N3O3 and a molecular weight of 519.68 g/mol. Its IUPAC name is 2-[3-(1,1-difluoropentyl)-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-4H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[3-(1,1-difluoropentyl)-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-4H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135207265
• Molecular Formula: C29H43F2N3O3
• Molecular Weight: 519.68 g/mol
• Exact Mass: 519.33
• IUPAC Name: 2-[3-(1,1-difluoropentyl)-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-4H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CCCCC(F)(F)C1(C(OC(C)(C)C)C(=O)O)C=NC(c2cnc(C)cc2N2CCC(C)(C)CC2)=CC1
• 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/h10,17-19,24H,8-9,11-16H2,1-7H3,(H,35,36)
• InChIKey: ZJNGJBBLBOXJOZ-UHFFFAOYSA-N
• XLogP: 6.91
• 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	6.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[3-(1,1-difluoropentyl)-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-4H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135207265) is 2-[3-(1,1-difluoropentyl)-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-4H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[3-(1,1-difluoropentyl)-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-4H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCCC(F)(F)C1(C(OC(C)(C)C)C(=O)O)C=NC(c2cnc(C)cc2N2CCC(C)(C)CC2)=CC1.

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

The InChIKey is ZJNGJBBLBOXJOZ-UHFFFAOYSA-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/h10,17-19,24H,8-9,11-16H2,1-7H3,(H,35,36).

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

2-[3-(1,1-difluoropentyl)-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-4H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 519.68 g/mol, XLogP of 6.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(1,1-difluoropentyl)-6-[4-(4,4-dimethylpiperidin-1-yl)-6-methyl-3-pyridinyl]-4H-pyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135207265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).