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

C23H29ClFN3O3 — CID 146373392

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

2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373392) has the molecular formula C23H29ClFN3O3 and a molecular weight of 449.95 g/mol. Its IUPAC name is 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 146373392
• Molecular Formula: C23H29ClFN3O3
• Molecular Weight: 449.95 g/mol
• Exact Mass: 449.19
• IUPAC Name: 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: CC1(C)CCN(c2c(-c3cncc(F)c3)cnc(Cl)c2C(OC(C)(C)C)C(=O)O)CC1
• InChI: InChI=1S/C23H29ClFN3O3/c1-22(2,3)31-19(21(29)30)17-18(28-8-6-23(4,5)7-9-28)16(13-27-20(17)24)14-10-15(25)12-26-11-14/h10-13,19H,6-9H2,1-5H3,(H,29,30)
• InChIKey: ZOYVREYJSFYHGY-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 75.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.95
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373392) is 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

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

The canonical SMILES for 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CC1(C)CCN(c2c(-c3cncc(F)c3)cnc(Cl)c2C(OC(C)(C)C)C(=O)O)CC1.

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

The InChIKey is ZOYVREYJSFYHGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClFN3O3/c1-22(2,3)31-19(21(29)30)17-18(28-8-6-23(4,5)7-9-28)16(13-27-20(17)24)14-10-15(25)12-26-11-14/h10-13,19H,6-9H2,1-5H3,(H,29,30).

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

2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 449.95 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).