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

C32H40FN3O4 — CID 146373518

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373518) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146373518
• Molecular Formula: C32H40FN3O4
• Molecular Weight: 549.69 g/mol
• Exact Mass: 549.30
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2cnc(OC(C)c3ccccc3)c(F)c2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H40FN3O4/c1-20-26(28(30(37)38)40-31(3,4)5)27(36-15-13-32(6,7)14-16-36)24(19-34-20)23-17-25(33)29(35-18-23)39-21(2)22-11-9-8-10-12-22/h8-12,17-19,21,28H,13-16H2,1-7H3,(H,37,38)
• InChIKey: JMNWYIDREIXYEX-UHFFFAOYSA-N
• XLogP: 7.30
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.69
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373518) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cnc(OC(C)c3ccccc3)c(F)c2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is JMNWYIDREIXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-20-26(28(30(37)38)40-31(3,4)5)27(36-15-13-32(6,7)14-16-36)24(19-34-20)23-17-25(33)29(35-18-23)39-21(2)22-11-9-8-10-12-22/h8-12,17-19,21,28H,13-16H2,1-7H3,(H,37,38).

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 549.69 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).