N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide

C50H41F3N10O3 — CID 123495655

About N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide

N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide (PubChem CID 123495655) has the molecular formula C50H41F3N10O3 and a molecular weight of 886.94 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide.

Molecular Properties

• Compound Name: N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide
• PubChem CID: 123495655
• Molecular Formula: C50H41F3N10O3
• Molecular Weight: 886.94 g/mol
• Exact Mass: 886.33
• IUPAC Name: N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide
• SMILES: O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccccc2OCc2cc(C(=O)NCCCn3ccnc3)cc(C#Cc3cccc(C(F)(F)F)c3)c2-n2cccn2)c1
• InChI: InChI=1S/C50H41F3N10O3/c51-50(52,53)44-11-3-8-36(28-44)13-14-40-30-42(49(65)56-20-5-24-61-27-23-54-35-61)31-43(47(40)63-26-7-22-60-63)34-66-46-12-2-1-10-38(46)15-16-39-29-41(17-18-45(39)62-25-6-21-59-62)48(64)55-19-4-9-37-32-57-58-33-37/h1-3,6-8,10-12,17-18,21-23,25-33,35H,4-5,9,19-20,24,34H2,(H,55,64)(H,56,65)(H,57,58)
• InChIKey: XIXXRZMYDVLRDK-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 149.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.94
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?

The IUPAC name of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide (CID 123495655) is N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide.

What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?

The canonical SMILES for N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide is O=C(NCCCc1cn[nH]c1)c1ccc(-n2cccn2)c(C#Cc2ccccc2OCc2cc(C(=O)NCCCn3ccnc3)cc(C#Cc3cccc(C(F)(F)F)c3)c2-n2cccn2)c1.

What is the InChIKey of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?

The InChIKey is XIXXRZMYDVLRDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H41F3N10O3/c51-50(52,53)44-11-3-8-36(28-44)13-14-40-30-42(49(65)56-20-5-24-61-27-23-54-35-61)31-43(47(40)63-26-7-22-60-63)34-66-46-12-2-1-10-38(46)15-16-39-29-41(17-18-45(39)62-25-6-21-59-62)48(64)55-19-4-9-37-32-57-58-33-37/h1-3,6-8,10-12,17-18,21-23,25-33,35H,4-5,9,19-20,24,34H2,(H,55,64)(H,56,65)(H,57,58).

What are the key properties of N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide?

N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide has a molecular weight of 886.94 g/mol, XLogP of 7.56, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-imidazol-1-ylpropyl)-4-pyrazol-1-yl-3-[[2-[2-[2-pyrazol-1-yl-5-[3-(1H-pyrazol-4-yl)propylcarbamoyl]phenyl]ethynyl]phenoxy]methyl]-5-[2-[3-(trifluoromethyl)phenyl]ethynyl]benzamide is sourced from PubChem (CID 123495655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).