[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

C32H35FN4O2 — CID 58235231

About [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone

[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (PubChem CID 58235231) has the molecular formula C32H35FN4O2 and a molecular weight of 526.66 g/mol. Its IUPAC name is [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
• PubChem CID: 58235231
• Molecular Formula: C32H35FN4O2
• Molecular Weight: 526.66 g/mol
• Exact Mass: 526.27
• IUPAC Name: [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone
• SMILES: CCc1ccc(C#Cc2c(-c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)c(F)c3)ccnc2CC)cn1
• InChI: InChI=1S/C32H35FN4O2/c1-3-25-8-5-23(22-35-25)6-9-28-27(11-14-34-31(28)4-2)24-7-10-29(30(33)21-24)32(38)37-17-15-36(16-18-37)26-12-19-39-20-13-26/h5,7-8,10-11,14,21-22,26H,3-4,12-13,15-20H2,1-2H3
• InChIKey: RWTJQHHDQOPTAT-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 58.56 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.66
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

The IUPAC name of [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone (CID 58235231) is [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is CCc1ccc(C#Cc2c(-c3ccc(C(=O)N4CCN(C5CCOCC5)CC4)c(F)c3)ccnc2CC)cn1.

What is the InChIKey of [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

The InChIKey is RWTJQHHDQOPTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O2/c1-3-25-8-5-23(22-35-25)6-9-28-27(11-14-34-31(28)4-2)24-7-10-29(30(33)21-24)32(38)37-17-15-36(16-18-37)26-12-19-39-20-13-26/h5,7-8,10-11,14,21-22,26H,3-4,12-13,15-20H2,1-2H3.

What are the key properties of [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone?

[4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone has a molecular weight of 526.66 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-ethyl-3-[2-(6-ethyl-3-pyridinyl)ethynyl]-4-pyridinyl]-2-fluorophenyl]-[4-(oxan-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 58235231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).