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

C30H44FN3O4 — CID 146373443

About 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(4-methylpentan-2-yloxy)-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-(4-methylpentan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373443) has the molecular formula C30H44FN3O4 and a molecular weight of 529.70 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(4-methylpentan-2-yloxy)-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-(4-methylpentan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146373443
• Molecular Formula: C30H44FN3O4
• Molecular Weight: 529.70 g/mol
• Exact Mass: 529.33
• IUPAC Name: 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(4-methylpentan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2cnc(OC(C)CC(C)C)c(F)c2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C30H44FN3O4/c1-18(2)14-19(3)37-27-23(31)15-21(16-33-27)22-17-32-20(4)24(26(28(35)36)38-29(5,6)7)25(22)34-12-10-30(8,9)11-13-34/h15-19,26H,10-14H2,1-9H3,(H,35,36)
• InChIKey: MQVPYPPQCVRTND-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.70
LogP ≤ 5	6.97
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-(4-methylpentan-2-yloxy)-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-(4-methylpentan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373443) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(4-methylpentan-2-yloxy)-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-(4-methylpentan-2-yloxy)-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-(4-methylpentan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cnc(OC(C)CC(C)C)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-(4-methylpentan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is MQVPYPPQCVRTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44FN3O4/c1-18(2)14-19(3)37-27-23(31)15-21(16-33-27)22-17-32-20(4)24(26(28(35)36)38-29(5,6)7)25(22)34-12-10-30(8,9)11-13-34/h15-19,26H,10-14H2,1-9H3,(H,35,36).

What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(4-methylpentan-2-yloxy)-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-(4-methylpentan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 529.70 g/mol, XLogP of 6.97, 9 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-(4-methylpentan-2-yloxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).