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

C34H44FN3O5 — CID 135206531

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206531) has the molecular formula C34H44FN3O5 and a molecular weight of 593.74 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-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-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206531
• Molecular Formula: C34H44FN3O5
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.33
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: COc1ccc(CCOc2ncc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2F)cc1C
• InChI: InChI=1S/C34H44FN3O5/c1-21-17-23(9-10-27(21)41-8)11-16-42-31-26(35)18-24(19-37-31)25-20-36-22(2)28(30(32(39)40)43-33(3,4)5)29(25)38-14-12-34(6,7)13-15-38/h9-10,17-20,30H,11-16H2,1-8H3,(H,39,40)/t30-/m0/s1
• InChIKey: CRGITIADCJUGRO-PMERELPUSA-N
• XLogP: 7.10
• TPSA: 94.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-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-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206531) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-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-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-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-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(CCOc2ncc(-c3cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c3N3CCC(C)(C)CC3)cc2F)cc1C.

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

The InChIKey is CRGITIADCJUGRO-PMERELPUSA-N. The full InChI is InChI=1S/C34H44FN3O5/c1-21-17-23(9-10-27(21)41-8)11-16-42-31-26(35)18-24(19-37-31)25-20-36-22(2)28(30(32(39)40)43-33(3,4)5)29(25)38-14-12-34(6,7)13-15-38/h9-10,17-20,30H,11-16H2,1-8H3,(H,39,40)/t30-/m0/s1.

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

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 593.74 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-[2-(4-methoxy-3-methylphenyl)ethoxy]-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).