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

C32H39ClFN3O4 — CID 135206460

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

(2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206460) has the molecular formula C32H39ClFN3O4 and a molecular weight of 584.13 g/mol. Its IUPAC name is (2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 135206460
• Molecular Formula: C32H39ClFN3O4
• Molecular Weight: 584.13 g/mol
• Exact Mass: 583.26
• IUPAC Name: (2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2cnc(OCCc3ccc(Cl)cc3)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H39ClFN3O4/c1-20-26(28(30(38)39)41-31(2,3)4)27(37-14-12-32(5,6)13-15-37)24(19-35-20)22-17-25(34)29(36-18-22)40-16-11-21-7-9-23(33)10-8-21/h7-10,17-19,28H,11-16H2,1-6H3,(H,38,39)/t28-/m0/s1
• InChIKey: RZXPUVQQJDIQMA-NDEPHWFRSA-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 (2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206460) is (2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-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 (2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2cnc(OCCc3ccc(Cl)cc3)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-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is RZXPUVQQJDIQMA-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H39ClFN3O4/c1-20-26(28(30(38)39)41-31(2,3)4)27(37-14-12-32(5,6)13-15-37)24(19-35-20)22-17-25(34)29(36-18-22)40-16-11-21-7-9-23(33)10-8-21/h7-10,17-19,28H,11-16H2,1-6H3,(H,38,39)/t28-/m0/s1.

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

(2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-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 (2S)-2-[5-[6-[2-(4-chlorophenyl)ethoxy]-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).