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

C32H40F2N4O4 — CID 146277271

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

(2S)-2-[5-[5-[2-(3,5-difluorophenoxy)ethylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146277271) has the molecular formula C32H40F2N4O4 and a molecular weight of 582.69 g/mol. Its IUPAC name is (2S)-2-[5-[5-[2-(3,5-difluorophenoxy)ethylamino]-2-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-[5-[2-(3,5-difluorophenoxy)ethylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146277271
• Molecular Formula: C32H40F2N4O4
• Molecular Weight: 582.69 g/mol
• Exact Mass: 582.30
• IUPAC Name: (2S)-2-[5-[5-[2-(3,5-difluorophenoxy)ethylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1ncc(-c2ccc(NCCOc3cc(F)cc(F)c3)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C32H40F2N4O4/c1-20-27(29(30(39)40)42-31(2,3)4)28(38-12-9-32(5,6)10-13-38)25(19-36-20)26-8-7-23(18-37-26)35-11-14-41-24-16-21(33)15-22(34)17-24/h7-8,15-19,29,35H,9-14H2,1-6H3,(H,39,40)/t29-/m0/s1
• InChIKey: CMBFMCXESPQJRY-LJAQVGFWSA-N
• XLogP: 6.79
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.69
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[5-[5-[2-(3,5-difluorophenoxy)ethylamino]-2-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-[5-[2-(3,5-difluorophenoxy)ethylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146277271) is (2S)-2-[5-[5-[2-(3,5-difluorophenoxy)ethylamino]-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 (2S)-2-[5-[5-[2-(3,5-difluorophenoxy)ethylamino]-2-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-[5-[2-(3,5-difluorophenoxy)ethylamino]-2-pyridinyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccc(NCCOc3cc(F)cc(F)c3)cn2)c(N2CCC(C)(C)CC2)c1[C@H](OC(C)(C)C)C(=O)O.

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

The InChIKey is CMBFMCXESPQJRY-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H40F2N4O4/c1-20-27(29(30(39)40)42-31(2,3)4)28(38-12-9-32(5,6)10-13-38)25(19-36-20)26-8-7-23(18-37-26)35-11-14-41-24-16-21(33)15-22(34)17-24/h7-8,15-19,29,35H,9-14H2,1-6H3,(H,39,40)/t29-/m0/s1.

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

(2S)-2-[5-[5-[2-(3,5-difluorophenoxy)ethylamino]-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 582.69 g/mol, XLogP of 6.79, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[5-[2-(3,5-difluorophenoxy)ethylamino]-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 146277271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).