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

C27H26ClF3N10O4 — CID 157025144

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

[1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate (PubChem CID 157025144) has the molecular formula C27H26ClF3N10O4 and a molecular weight of 647.02 g/mol. Its IUPAC name is [1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate.

Molecular Properties

• Compound Name: [1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate
• PubChem CID: 157025144
• Molecular Formula: C27H26ClF3N10O4
• Molecular Weight: 647.02 g/mol
• Exact Mass: 646.18
• IUPAC Name: [1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate
• SMILES: NC(=O)C(=O)OC1CN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CCN1CC1CNC1
• InChI: InChI=1S/C27H26ClF3N10O4/c28-18-7-15(37-23-24-35-11-19(41(24)4-3-34-23)17-10-36-38-21(17)27(29,30)31)1-2-16(18)25(43)40-6-5-39(12-14-8-33-9-14)20(13-40)45-26(44)22(32)42/h1-4,7,10-11,14,20,33H,5-6,8-9,12-13H2,(H2,32,42)(H,34,37)(H,36,38)
• InChIKey: YOFIKSFEWAROAB-UHFFFAOYSA-N
• XLogP: 1.87
• TPSA: 175.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.02
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate (CID 157025144) is [1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate.

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

The canonical SMILES for [1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate is NC(=O)C(=O)OC1CN(C(=O)c2ccc(Nc3nccn4c(-c5cn[nH]c5C(F)(F)F)cnc34)cc2Cl)CCN1CC1CNC1.

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

The InChIKey is YOFIKSFEWAROAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N10O4/c28-18-7-15(37-23-24-35-11-19(41(24)4-3-34-23)17-10-36-38-21(17)27(29,30)31)1-2-16(18)25(43)40-6-5-39(12-14-8-33-9-14)20(13-40)45-26(44)22(32)42/h1-4,7,10-11,14,20,33H,5-6,8-9,12-13H2,(H2,32,42)(H,34,37)(H,36,38).

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

[1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate has a molecular weight of 647.02 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(azetidin-3-ylmethyl)-4-[2-chloro-4-[[3-[5-(trifluoromethyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]piperazin-2-yl] 2-amino-2-oxoacetate is sourced from PubChem (CID 157025144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).