2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone

C23H21ClF3N9O2 — CID 157024866

About 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone

2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone (PubChem CID 157024866) has the molecular formula C23H21ClF3N9O2 and a molecular weight of 547.93 g/mol. Its IUPAC name is 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone
• PubChem CID: 157024866
• Molecular Formula: C23H21ClF3N9O2
• Molecular Weight: 547.93 g/mol
• Exact Mass: 547.15
• IUPAC Name: 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone
• SMILES: NCC(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1
• InChI: InChI=1S/C23H21ClF3N9O2/c24-16-9-13(1-2-14(16)22(38)35-7-5-34(6-8-35)18(37)10-28)32-20-21-30-12-17(36(21)4-3-29-20)15-11-31-33-19(15)23(25,26)27/h1-4,9,11-12H,5-8,10,28H2,(H,29,32)(H,31,33)
• InChIKey: CGJKSEIUDVYDDY-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 137.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.93
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone?

The IUPAC name of 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone (CID 157024866) is 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone.

What is the SMILES notation for 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone?

The canonical SMILES for 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone is NCC(=O)N1CCN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CC1.

What is the InChIKey of 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone?

The InChIKey is CGJKSEIUDVYDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N9O2/c24-16-9-13(1-2-14(16)22(38)35-7-5-34(6-8-35)18(37)10-28)32-20-21-30-12-17(36(21)4-3-29-20)15-11-31-33-19(15)23(25,26)27/h1-4,9,11-12H,5-8,10,28H2,(H,29,32)(H,31,33).

What are the key properties of 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone?

2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone has a molecular weight of 547.93 g/mol, XLogP of 2.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 157024866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).