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

C29H40FN3O4 — CID 146277240

About (2S)-2-[5-[6-(2-cyclopropylethoxy)-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-cyclopropylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277240) has the molecular formula C29H40FN3O4 and a molecular weight of 513.65 g/mol. Its IUPAC name is (2S)-2-[5-[6-(2-cyclopropylethoxy)-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-cyclopropylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146277240
• Molecular Formula: C29H40FN3O4
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.30
• IUPAC Name: (2S)-2-[5-[6-(2-cyclopropylethoxy)-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(OCCC3CC3)c(F)c2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C29H40FN3O4/c1-18-23(25(27(34)35)37-28(2,3)4)24(33-12-10-29(5,6)11-13-33)21(17-31-18)20-15-22(30)26(32-16-20)36-14-9-19-7-8-19/h15-17,19,25H,7-14H2,1-6H3,(H,34,35)/t25-/m0/s1
• InChIKey: DFZBTMYYNXZNMZ-VWLOTQADSA-N
• XLogP: 6.34
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[6-(2-cyclopropylethoxy)-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-cyclopropylethoxy)-5-fluoro-3-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277240) is (2S)-2-[5-[6-(2-cyclopropylethoxy)-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-cyclopropylethoxy)-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-cyclopropylethoxy)-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(OCCC3CC3)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-cyclopropylethoxy)-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 DFZBTMYYNXZNMZ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40FN3O4/c1-18-23(25(27(34)35)37-28(2,3)4)24(33-12-10-29(5,6)11-13-33)21(17-31-18)20-15-22(30)26(32-16-20)36-14-9-19-7-8-19/h15-17,19,25H,7-14H2,1-6H3,(H,34,35)/t25-/m0/s1.

What are the key properties of (2S)-2-[5-[6-(2-cyclopropylethoxy)-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-cyclopropylethoxy)-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 513.65 g/mol, XLogP of 6.34, 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-cyclopropylethoxy)-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 146277240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).