WEXMERXDLRCHAS-UHFFFAOYSA-N

C₂₃H₂₂F₄N₆O — CID 139351831

About WEXMERXDLRCHAS-UHFFFAOYSA-N

WEXMERXDLRCHAS-UHFFFAOYSA-N (PubChem CID 139351831) has the molecular formula C₂₃H₂₂F₄N₆O and a molecular weight of 474.46 g/mol. Its IUPAC name is 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: WEXMERXDLRCHAS-UHFFFAOYSA-N
• PubChem CID: 139351831
• Molecular Formula: C₂₃H₂₂F₄N₆O
• Molecular Weight: 474.46 g/mol
• Exact Mass: 474.18
• IUPAC Name: 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(NCc1ccccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nc1C(F)(F)F
• InChI: InChI=1S/C23H22F4N6O/c24-17-6-2-1-5-15(17)13-29-22(34)16-14-33(32-21(16)23(25,26)27)12-11-28-10-9-20-30-18-7-3-4-8-19(18)31-20/h1-8,14,28H,9-13H2,(H,29,34)(H,30,31)
• InChIKey: WEXMERXDLRCHAS-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 87.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.46
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	3
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 WEXMERXDLRCHAS-UHFFFAOYSA-N?

The IUPAC name of WEXMERXDLRCHAS-UHFFFAOYSA-N (CID 139351831) is 1-[2-[2-(1H-benzimidazol-2-yl)ethylamino]ethyl]-N-[(2-fluorophenyl)methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

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

The canonical SMILES for WEXMERXDLRCHAS-UHFFFAOYSA-N is O=C(NCc1ccccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nc1C(F)(F)F.

What is the InChIKey of WEXMERXDLRCHAS-UHFFFAOYSA-N?

The InChIKey is WEXMERXDLRCHAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N6O/c24-17-6-2-1-5-15(17)13-29-22(34)16-14-33(32-21(16)23(25,26)27)12-11-28-10-9-20-30-18-7-3-4-8-19(18)31-20/h1-8,14,28H,9-13H2,(H,29,34)(H,30,31).

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

WEXMERXDLRCHAS-UHFFFAOYSA-N has a molecular weight of 474.46 g/mol, XLogP of 3.68, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for WEXMERXDLRCHAS-UHFFFAOYSA-N is sourced from PubChem (CID 139351831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139351831 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.