2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C32H39ClFN3O4 — CID 146373295

About 2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373295) has the molecular formula C32H39ClFN3O4 and a molecular weight of 584.13 g/mol. Its IUPAC name is 2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146373295
• Molecular Formula: C32H39ClFN3O4
• Molecular Weight: 584.13 g/mol
• Exact Mass: 583.26
• IUPAC Name: 2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(OCCc3cccc(Cl)c3F)cn2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H39ClFN3O4/c1-20-26(29(30(38)39)41-31(2,3)4)28(37-15-13-32(5,6)14-16-37)23(19-35-20)25-11-10-22(18-36-25)40-17-12-21-8-7-9-24(33)27(21)34/h7-11,18-19,29H,12-17H2,1-6H3,(H,38,39)
• InChIKey: SADZKXXOXSKRJQ-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.13
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373295) is 2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(OCCc3cccc(Cl)c3F)cn2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.

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

The InChIKey is SADZKXXOXSKRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39ClFN3O4/c1-20-26(29(30(38)39)41-31(2,3)4)28(37-15-13-32(5,6)14-16-37)23(19-35-20)25-11-10-22(18-36-25)40-17-12-21-8-7-9-24(33)27(21)34/h7-11,18-19,29H,12-17H2,1-6H3,(H,38,39).

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

2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 584.13 g/mol, XLogP of 7.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[2-(3-chloro-2-fluorophenyl)ethoxy]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).