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

C25H25ClFN7O4 — CID 145282639

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

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 145282639) has the molecular formula C25H25ClFN7O4 and a molecular weight of 541.97 g/mol. Its IUPAC name is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 145282639
• Molecular Formula: C25H25ClFN7O4
• Molecular Weight: 541.97 g/mol
• Exact Mass: 541.16
• IUPAC Name: 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide
• SMILES: CN1CCN(C(=O)CNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)CC1
• InChI: InChI=1S/C25H25ClFN7O4/c1-33-8-10-34(11-9-33)20(35)13-28-24(37)21-22(30-14-29-21)25(38)32-17-5-3-16(4-6-17)31-23(36)18-7-2-15(27)12-19(18)26/h2-7,12,14H,8-11,13H2,1H3,(H,28,37)(H,29,30)(H,31,36)(H,32,38)
• InChIKey: ZKANHPYQSLTBBA-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 139.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.97
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide (CID 145282639) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide.

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

The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide is CN1CCN(C(=O)CNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)CC1.

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

The InChIKey is ZKANHPYQSLTBBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClFN7O4/c1-33-8-10-34(11-9-33)20(35)13-28-24(37)21-22(30-14-29-21)25(38)32-17-5-3-16(4-6-17)31-23(36)18-7-2-15(27)12-19(18)26/h2-7,12,14H,8-11,13H2,1H3,(H,28,37)(H,29,30)(H,31,36)(H,32,38).

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

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 541.97 g/mol, XLogP of 2.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 145282639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).