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

C29H42FN3O4 — CID 135206709

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206709) has the molecular formula C29H42FN3O4 and a molecular weight of 515.67 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-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-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206709
• Molecular Formula: C29H42FN3O4
• Molecular Weight: 515.67 g/mol
• Exact Mass: 515.32
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2cnc(OCC(C)(C)C)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H42FN3O4/c1-18-22(24(26(34)35)37-28(5,6)7)23(33-12-10-29(8,9)11-13-33)20(16-31-18)19-14-21(30)25(32-15-19)36-17-27(2,3)4/h14-16,24H,10-13,17H2,1-9H3,(H,34,35)/t24-/m0/s1
• InChIKey: MITRDVOZTHMXFJ-DEOSSOPVSA-N
• XLogP: 6.58
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.67
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-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-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206709) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-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-[6-(2,2-dimethylpropoxy)-5-fluoro-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-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cnc(OCC(C)(C)C)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is MITRDVOZTHMXFJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H42FN3O4/c1-18-22(24(26(34)35)37-28(5,6)7)23(33-12-10-29(8,9)11-13-33)20(16-31-18)19-14-21(30)25(32-15-19)36-17-27(2,3)4/h14-16,24H,10-13,17H2,1-9H3,(H,34,35)/t24-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 515.67 g/mol, XLogP of 6.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).