N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide

C25H25FN6O — CID 44611883

About N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide

N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide (PubChem CID 44611883) has the molecular formula C25H25FN6O and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide
• PubChem CID: 44611883
• Molecular Formula: C25H25FN6O
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.21
• IUPAC Name: N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide
• SMILES: Cc1ncc(-c2ccnc(Nc3ccc(C(=O)Nc4cc(F)ccc4N)cc3)c2)n1C(C)C
• InChI: InChI=1S/C25H25FN6O/c1-15(2)32-16(3)29-14-23(32)18-10-11-28-24(12-18)30-20-7-4-17(5-8-20)25(33)31-22-13-19(26)6-9-21(22)27/h4-15H,27H2,1-3H3,(H,28,30)(H,31,33)
• InChIKey: ADUFWHWFCOFRCX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 97.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide?

The IUPAC name of N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide (CID 44611883) is N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide.

What is the SMILES notation for N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide?

The canonical SMILES for N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide is Cc1ncc(-c2ccnc(Nc3ccc(C(=O)Nc4cc(F)ccc4N)cc3)c2)n1C(C)C.

What is the InChIKey of N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide?

The InChIKey is ADUFWHWFCOFRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O/c1-15(2)32-16(3)29-14-23(32)18-10-11-28-24(12-18)30-20-7-4-17(5-8-20)25(33)31-22-13-19(26)6-9-21(22)27/h4-15H,27H2,1-3H3,(H,28,30)(H,31,33).

What are the key properties of N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide?

N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide has a molecular weight of 444.51 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-5-fluorophenyl)-4-[[4-(2-methyl-3-propan-2-ylimidazol-4-yl)-2-pyridinyl]amino]benzamide is sourced from PubChem (CID 44611883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).