2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid

C23H21F6N5O4 — CID 117073095

About 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid

2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid (PubChem CID 117073095) has the molecular formula C23H21F6N5O4 and a molecular weight of 545.44 g/mol. Its IUPAC name is 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid
• PubChem CID: 117073095
• Molecular Formula: C23H21F6N5O4
• Molecular Weight: 545.44 g/mol
• Exact Mass: 545.15
• IUPAC Name: 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid
• SMILES: NC(C(=O)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H20F3N5O2.C2HF3O2/c22-21(23,24)16-4-1-13(2-5-16)18(25)20(31)29-9-7-28(8-10-29)19(30)14-3-6-17-15(11-14)12-26-27-17;3-2(4,5)1(6)7/h1-6,11-12,18H,7-10,25H2,(H,26,27);(H,6,7)
• InChIKey: WDZXIXAZNQNZGG-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 132.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.44
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid (CID 117073095) is 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid is NC(C(=O)N1CCN(C(=O)c2ccc3[nH]ncc3c2)CC1)c1ccc(C(F)(F)F)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid?

The InChIKey is WDZXIXAZNQNZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O2.C2HF3O2/c22-21(23,24)16-4-1-13(2-5-16)18(25)20(31)29-9-7-28(8-10-29)19(30)14-3-6-17-15(11-14)12-26-27-17;3-2(4,5)1(6)7/h1-6,11-12,18H,7-10,25H2,(H,26,27);(H,6,7).

What are the key properties of 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid?

2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 545.44 g/mol, XLogP of 3.20, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-(1H-indazole-5-carbonyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).