3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

C25H22F3N5O4S — CID 117074736

About 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid

3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 117074736) has the molecular formula C25H22F3N5O4S and a molecular weight of 545.54 g/mol. Its IUPAC name is 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
• PubChem CID: 117074736
• Molecular Formula: C25H22F3N5O4S
• Molecular Weight: 545.54 g/mol
• Exact Mass: 545.13
• IUPAC Name: 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)Nc4nc(C)cs4)c3)c2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C23H21N5O2S.C2HF3O2/c1-15-5-3-6-17(9-15)10-21(29)26-19-12-24-28(13-19)20-8-4-7-18(11-20)22(30)27-23-25-16(2)14-31-23;3-2(4,5)1(6)7/h3-9,11-14H,10H2,1-2H3,(H,26,29)(H,25,27,30);(H,6,7)
• InChIKey: CZDTYJCAMBFQEW-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 126.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid (CID 117074736) is 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is Cc1cccc(CC(=O)Nc2cnn(-c3cccc(C(=O)Nc4nc(C)cs4)c3)c2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?

The InChIKey is CZDTYJCAMBFQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2S.C2HF3O2/c1-15-5-3-6-17(9-15)10-21(29)26-19-12-24-28(13-19)20-8-4-7-18(11-20)22(30)27-23-25-16(2)14-31-23;3-2(4,5)1(6)7/h3-9,11-14H,10H2,1-2H3,(H,26,29)(H,25,27,30);(H,6,7).

What are the key properties of 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid?

3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 545.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(4-methyl-1,3-thiazol-2-yl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).