5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

C72H59N15O3 — CID 123496801

About 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide

5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (PubChem CID 123496801) has the molecular formula C72H59N15O3 and a molecular weight of 1182.37 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• PubChem CID: 123496801
• Molecular Formula: C72H59N15O3
• Molecular Weight: 1182.37 g/mol
• Exact Mass: 1181.49
• IUPAC Name: 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide
• SMILES: Cn1ccnc1CNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccc(-c3cc(-n4cccn4)c(C#Cc4ccc(-c5ccnn5-c5ccc(C(=O)NCCCCn6ccnc6)cc5C#Cc5ccccc5)cc4)cc3C(=O)NCCCc3cn[nH]c3)c2)c1
• InChI: InChI=1S/C72H59N15O3/c1-83-41-37-74-69(83)50-77-71(89)62-26-28-65(85-39-9-33-80-85)58(44-62)25-20-54-13-7-15-57(43-54)63-47-68(86-40-10-34-81-86)60(46-64(63)72(90)76-32-8-14-55-48-78-79-49-55)24-19-53-16-21-56(22-17-53)67-30-35-82-87(67)66-29-27-61(45-59(66)23-18-52-11-3-2-4-12-52)70(88)75-31-5-6-38-84-42-36-73-51-84/h2-4,7,9-13,15-17,21-22,26-30,33-37,39-49,51H,5-6,8,14,31-32,38,50H2,1H3,(H,75,88)(H,76,90)(H,77,89)(H,78,79)
• InChIKey: VAOPQJDWBRGENR-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 205.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1182.37
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

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 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The IUPAC name of 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide (CID 123496801) is 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide.

What is the SMILES notation for 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The canonical SMILES for 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is Cn1ccnc1CNC(=O)c1ccc(-n2cccn2)c(C#Cc2cccc(-c3cc(-n4cccn4)c(C#Cc4ccc(-c5ccnn5-c5ccc(C(=O)NCCCCn6ccnc6)cc5C#Cc5ccccc5)cc4)cc3C(=O)NCCCc3cn[nH]c3)c2)c1.

What is the InChIKey of 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

The InChIKey is VAOPQJDWBRGENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H59N15O3/c1-83-41-37-74-69(83)50-77-71(89)62-26-28-65(85-39-9-33-80-85)58(44-62)25-20-54-13-7-15-57(43-54)63-47-68(86-40-10-34-81-86)60(46-64(63)72(90)76-32-8-14-55-48-78-79-49-55)24-19-53-16-21-56(22-17-53)67-30-35-82-87(67)66-29-27-61(45-59(66)23-18-52-11-3-2-4-12-52)70(88)75-31-5-6-38-84-42-36-73-51-84/h2-4,7,9-13,15-17,21-22,26-30,33-37,39-49,51H,5-6,8,14,31-32,38,50H2,1H3,(H,75,88)(H,76,90)(H,77,89)(H,78,79).

What are the key properties of 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide?

5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide has a molecular weight of 1182.37 g/mol, XLogP of 9.93, 19 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-[4-(4-imidazol-1-ylbutylcarbamoyl)-2-(2-phenylethynyl)phenyl]pyrazol-3-yl]phenyl]ethynyl]-2-[3-[2-[5-[(1-methylimidazol-2-yl)methylcarbamoyl]-2-pyrazol-1-ylphenyl]ethynyl]phenyl]-4-pyrazol-1-yl-N-[3-(1H-pyrazol-4-yl)propyl]benzamide is sourced from PubChem (CID 123496801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).