N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide

C26H22F3N7OS — CID 25151035

About N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide

N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide (PubChem CID 25151035) has the molecular formula C26H22F3N7OS and a molecular weight of 537.57 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
• PubChem CID: 25151035
• Molecular Formula: C26H22F3N7OS
• Molecular Weight: 537.57 g/mol
• Exact Mass: 537.16
• IUPAC Name: N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(Nc2nc(-c3cnc4cc(CNCC(F)(F)F)ccn34)cs2)cc1
• InChI: InChI=1S/C26H22F3N7OS/c27-26(28,29)15-31-12-16-9-10-36-22(13-32-23(36)11-16)21-14-38-25(35-21)33-18-7-5-17(6-8-18)24(37)34-20-4-2-1-3-19(20)30/h1-11,13-14,31H,12,15,30H2,(H,33,35)(H,34,37)
• InChIKey: DMWLQANCYWVTIQ-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 109.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.57
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide?

The IUPAC name of N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide (CID 25151035) is N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide.

What is the SMILES notation for N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide?

The canonical SMILES for N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide is Nc1ccccc1NC(=O)c1ccc(Nc2nc(-c3cnc4cc(CNCC(F)(F)F)ccn34)cs2)cc1.

What is the InChIKey of N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide?

The InChIKey is DMWLQANCYWVTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N7OS/c27-26(28,29)15-31-12-16-9-10-36-22(13-32-23(36)11-16)21-14-38-25(35-21)33-18-7-5-17(6-8-18)24(37)34-20-4-2-1-3-19(20)30/h1-11,13-14,31H,12,15,30H2,(H,33,35)(H,34,37).

What are the key properties of N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide?

N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide has a molecular weight of 537.57 g/mol, XLogP of 5.69, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[4-[7-[(2,2,2-trifluoroethylamino)methyl]imidazo[1,2-a]pyridin-3-yl]-1,3-thiazol-2-yl]amino]benzamide is sourced from PubChem (CID 25151035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).