6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid

C29H32N4O3 — CID 121270812

About 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid

6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid (PubChem CID 121270812) has the molecular formula C29H32N4O3 and a molecular weight of 485.61 g/mol. Its IUPAC name is 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid
• PubChem CID: 121270812
• Molecular Formula: C29H32N4O3
• Molecular Weight: 485.61 g/mol
• Exact Mass: 485.25
• IUPAC Name: 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)c1ccc(-c2cn[nH]c2)cc1
• InChI: InChI=1S/C29H32N4O3/c34-29(35)11-2-1-7-19-36-28-10-4-3-8-24(28)22-33(18-16-26-9-5-6-17-30-26)27-14-12-23(13-15-27)25-20-31-32-21-25/h3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,31,32)(H,34,35)/i18D
• InChIKey: JEQPFPGHDIIXMP-VAAKKRCDSA-N
• XLogP: 5.74
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.61
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid (CID 121270812) is 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid is [2H]C(Cc1ccccn1)N(Cc1ccccc1OCCCCCC(=O)O)c1ccc(-c2cn[nH]c2)cc1.

What is the InChIKey of 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid?

The InChIKey is JEQPFPGHDIIXMP-VAAKKRCDSA-N. The full InChI is InChI=1S/C29H32N4O3/c34-29(35)11-2-1-7-19-36-28-10-4-3-8-24(28)22-33(18-16-26-9-5-6-17-30-26)27-14-12-23(13-15-27)25-20-31-32-21-25/h3-6,8-10,12-15,17,20-21H,1-2,7,11,16,18-19,22H2,(H,31,32)(H,34,35)/i18D.

What are the key properties of 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid?

6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid has a molecular weight of 485.61 g/mol, XLogP of 5.74, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[N-(1-deuterio-2-pyridin-2-ylethyl)-4-(1H-pyrazol-4-yl)anilino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).