PEDDQLLQLNGBPM-UHFFFAOYSA-N

C₃₀H₃₂ClF₃N₈O₃ — CID 155098492

About PEDDQLLQLNGBPM-UHFFFAOYSA-N

PEDDQLLQLNGBPM-UHFFFAOYSA-N (PubChem CID 155098492) has the molecular formula C₃₀H₃₂ClF₃N₈O₃ and a molecular weight of 645.09 g/mol. Its IUPAC name is 5-[1-but-3-yn-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

• Compound Name: PEDDQLLQLNGBPM-UHFFFAOYSA-N
• PubChem CID: 155098492
• Molecular Formula: C₃₀H₃₂ClF₃N₈O₃
• Molecular Weight: 645.09 g/mol
• Exact Mass: 644.22
• IUPAC Name: 5-[1-but-3-yn-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide
• SMILES: C#CC(C)n1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1
• InChI: InChI=1S/C30H32ClF3N8O3/c1-4-18(2)42-17-22(25(38-42)30(32,33)34)24-16-36-26(39(24)3)27(43)37-20-5-6-21(23(31)15-20)29(45)41-13-11-40(12-14-41)28(44)19-7-9-35-10-8-19/h1,5-6,15-19,35H,7-14H2,2-3H3,(H,37,43)
• InChIKey: PEDDQLLQLNGBPM-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 117.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.09
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of PEDDQLLQLNGBPM-UHFFFAOYSA-N?

The IUPAC name of PEDDQLLQLNGBPM-UHFFFAOYSA-N (CID 155098492) is 5-[1-but-3-yn-2-yl-3-(trifluoromethyl)pyrazol-4-yl]-N-[3-chloro-4-[4-(piperidine-4-carbonyl)piperazine-1-carbonyl]phenyl]-1-methylimidazole-2-carboxamide.

What is the SMILES notation for PEDDQLLQLNGBPM-UHFFFAOYSA-N?

The canonical SMILES for PEDDQLLQLNGBPM-UHFFFAOYSA-N is C#CC(C)n1cc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCNCC5)CC4)c(Cl)c3)n2C)c(C(F)(F)F)n1.

What is the InChIKey of PEDDQLLQLNGBPM-UHFFFAOYSA-N?

The InChIKey is PEDDQLLQLNGBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF3N8O3/c1-4-18(2)42-17-22(25(38-42)30(32,33)34)24-16-36-26(39(24)3)27(43)37-20-5-6-21(23(31)15-20)29(45)41-13-11-40(12-14-41)28(44)19-7-9-35-10-8-19/h1,5-6,15-19,35H,7-14H2,2-3H3,(H,37,43).

What are the key properties of PEDDQLLQLNGBPM-UHFFFAOYSA-N?

PEDDQLLQLNGBPM-UHFFFAOYSA-N has a molecular weight of 645.09 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for PEDDQLLQLNGBPM-UHFFFAOYSA-N is sourced from PubChem (CID 155098492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155098492 — identifiers, structure, computed properties (public domain)

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