2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

C38H40F3N7O3 — CID 123879925

About 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide

2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (PubChem CID 123879925) has the molecular formula C38H40F3N7O3 and a molecular weight of 699.78 g/mol. Its IUPAC name is 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• PubChem CID: 123879925
• Molecular Formula: C38H40F3N7O3
• Molecular Weight: 699.78 g/mol
• Exact Mass: 699.31
• IUPAC Name: 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide
• SMILES: [H]/N=N/C(=CN(C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1)CCO
• InChI: InChI=1S/C38H40F3N7O3/c1-47(25-31(46-42)14-18-49)24-27-8-5-9-28(19-27)37(51)45-34-12-11-32(48-16-3-2-4-17-48)22-33(34)35-21-29(13-15-43-35)36(50)44-23-26-7-6-10-30(20-26)38(39,40)41/h5-13,15,19-22,25,42,49H,2-4,14,16-18,23-24H2,1H3,(H,44,50)(H,45,51)/b31-25?,46-42+
• InChIKey: DCUMBLJDJVXDLI-KENXMQOVSA-N
• XLogP: 7.63
• TPSA: 134.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.78
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The IUPAC name of 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide (CID 123879925) is 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is [H]/N=N/C(=CN(C)Cc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1)CCO.

What is the InChIKey of 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

The InChIKey is DCUMBLJDJVXDLI-KENXMQOVSA-N. The full InChI is InChI=1S/C38H40F3N7O3/c1-47(25-31(46-42)14-18-49)24-27-8-5-9-28(19-27)37(51)45-34-12-11-32(48-16-3-2-4-17-48)22-33(34)35-21-29(13-15-43-35)36(50)44-23-26-7-6-10-30(20-26)38(39,40)41/h5-13,15,19-22,25,42,49H,2-4,14,16-18,23-24H2,1H3,(H,44,50)(H,45,51)/b31-25?,46-42+.

What are the key properties of 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide?

2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide has a molecular weight of 699.78 g/mol, XLogP of 7.63, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[3-[[(2-diazenyl-4-hydroxybut-1-enyl)-methylamino]methyl]benzoyl]amino]-5-piperidin-1-ylphenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 123879925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).