4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide

C27H32FN7O3 — CID 118419463

About 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 118419463) has the molecular formula C27H32FN7O3 and a molecular weight of 521.60 g/mol. Its IUPAC name is 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 118419463
• Molecular Formula: C27H32FN7O3
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.26
• IUPAC Name: 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide
• SMILES: CN1CCN(CC(C)(C)NC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1
• InChI: InChI=1S/C27H32FN7O3/c1-27(2,16-35-14-12-34(3)13-15-35)33-26(38)23-22(29-17-30-23)25(37)32-21-10-8-20(9-11-21)31-24(36)18-4-6-19(28)7-5-18/h4-11,17H,12-16H2,1-3H3,(H,29,30)(H,31,36)(H,32,37)(H,33,38)
• InChIKey: LOZIUKINVRIBMR-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 122.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide (CID 118419463) is 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide is CN1CCN(CC(C)(C)NC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3)cc2)CC1.

What is the InChIKey of 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide?

The InChIKey is LOZIUKINVRIBMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN7O3/c1-27(2,16-35-14-12-34(3)13-15-35)33-26(38)23-22(29-17-30-23)25(37)32-21-10-8-20(9-11-21)31-24(36)18-4-6-19(28)7-5-18/h4-11,17H,12-16H2,1-3H3,(H,29,30)(H,31,36)(H,32,37)(H,33,38).

What are the key properties of 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide?

4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 521.60 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(4-fluorobenzoyl)amino]phenyl]-5-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 118419463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).