2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C24H23ClF3N9O2 — CID 168822453

About 2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 168822453) has the molecular formula C24H23ClF3N9O2 and a molecular weight of 561.96 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 168822453
• Molecular Formula: C24H23ClF3N9O2
• Molecular Weight: 561.96 g/mol
• Exact Mass: 561.16
• IUPAC Name: 2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: C[C@H](NC(=O)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)C(=O)N1CCNCC1
• InChI: InChI=1S/C24H23ClF3N9O2/c1-13(23(39)36-7-4-29-5-8-36)33-22(38)15-3-2-14(10-17(15)25)34-20-21-31-12-18(37(21)9-6-30-20)16-11-32-35-19(16)24(26,27)28/h2-3,6,9-13,29H,4-5,7-8H2,1H3,(H,30,34)(H,32,35)(H,33,38)/t13-/m0/s1
• InChIKey: CHOVNQMCOGMULL-ZDUSSCGKSA-N
• XLogP: 3.09
• TPSA: 132.34 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.96
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 168822453) is 2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

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

The canonical SMILES for 2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is C[C@H](NC(=O)c1ccc(Nc2nccn3c(-c4cn[nH]c4C(F)(F)F)cnc23)cc1Cl)C(=O)N1CCNCC1.

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

The InChIKey is CHOVNQMCOGMULL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C24H23ClF3N9O2/c1-13(23(39)36-7-4-29-5-8-36)33-22(38)15-3-2-14(10-17(15)25)34-20-21-31-12-18(37(21)9-6-30-20)16-11-32-35-19(16)24(26,27)28/h2-3,6,9-13,29H,4-5,7-8H2,1H3,(H,30,34)(H,32,35)(H,33,38)/t13-/m0/s1.

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

2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 561.96 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[(2S)-1-oxo-1-piperazin-1-ylpropan-2-yl]-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 168822453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).