4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide

C26H22ClFN6O3 — CID 145282625

About 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide (PubChem CID 145282625) has the molecular formula C26H22ClFN6O3 and a molecular weight of 520.95 g/mol. Its IUPAC name is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

• Compound Name: 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
• PubChem CID: 145282625
• Molecular Formula: C26H22ClFN6O3
• Molecular Weight: 520.95 g/mol
• Exact Mass: 520.14
• IUPAC Name: 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide
• SMILES: CNc1cccc(CNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1
• InChI: InChI=1S/C26H22ClFN6O3/c1-29-19-4-2-3-15(11-19)13-30-25(36)22-23(32-14-31-22)26(37)34-18-8-6-17(7-9-18)33-24(35)20-10-5-16(28)12-21(20)27/h2-12,14,29H,13H2,1H3,(H,30,36)(H,31,32)(H,33,35)(H,34,37)
• InChIKey: ASGFGXLFEMEPTB-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 128.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.95
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide?

The IUPAC name of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide (CID 145282625) is 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide.

What is the SMILES notation for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide?

The canonical SMILES for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide is CNc1cccc(CNC(=O)c2[nH]cnc2C(=O)Nc2ccc(NC(=O)c3ccc(F)cc3Cl)cc2)c1.

What is the InChIKey of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide?

The InChIKey is ASGFGXLFEMEPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN6O3/c1-29-19-4-2-3-15(11-19)13-30-25(36)22-23(32-14-31-22)26(37)34-18-8-6-17(7-9-18)33-24(35)20-10-5-16(28)12-21(20)27/h2-12,14,29H,13H2,1H3,(H,30,36)(H,31,32)(H,33,35)(H,34,37).

What are the key properties of 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide?

4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide has a molecular weight of 520.95 g/mol, XLogP of 4.68, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-[(2-chloro-4-fluorobenzoyl)amino]phenyl]-5-N-[[3-(methylamino)phenyl]methyl]-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 145282625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).