4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide

C28H26F3N9O2 — CID 157025784

About 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide

4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide (PubChem CID 157025784) has the molecular formula C28H26F3N9O2 and a molecular weight of 577.57 g/mol. Its IUPAC name is 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide.

Molecular Properties

• Compound Name: 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide
• PubChem CID: 157025784
• Molecular Formula: C28H26F3N9O2
• Molecular Weight: 577.57 g/mol
• Exact Mass: 577.22
• IUPAC Name: 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide
• SMILES: C=CC1CN(C(=O)CNC(=O)c2ccc(Nc3nccn4c(-c5cn(CC#N)nc5C(F)(F)F)cnc34)cc2CC)C1
• InChI: InChI=1S/C28H26F3N9O2/c1-3-17-14-38(15-17)23(41)13-35-27(42)20-6-5-19(11-18(20)4-2)36-25-26-34-12-22(40(26)10-8-33-25)21-16-39(9-7-32)37-24(21)28(29,30)31/h3,5-6,8,10-12,16-17H,1,4,9,13-15H2,2H3,(H,33,36)(H,35,42)
• InChIKey: ORBPWIVERGQHOW-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 133.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.57
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide?

The IUPAC name of 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide (CID 157025784) is 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide.

What is the SMILES notation for 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide?

The canonical SMILES for 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide is C=CC1CN(C(=O)CNC(=O)c2ccc(Nc3nccn4c(-c5cn(CC#N)nc5C(F)(F)F)cnc34)cc2CC)C1.

What is the InChIKey of 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide?

The InChIKey is ORBPWIVERGQHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N9O2/c1-3-17-14-38(15-17)23(41)13-35-27(42)20-6-5-19(11-18(20)4-2)36-25-26-34-12-22(40(26)10-8-33-25)21-16-39(9-7-32)37-24(21)28(29,30)31/h3,5-6,8,10-12,16-17H,1,4,9,13-15H2,2H3,(H,33,36)(H,35,42).

What are the key properties of 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide?

4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide has a molecular weight of 577.57 g/mol, XLogP of 3.82, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-N-[2-(3-ethenylazetidin-1-yl)-2-oxoethyl]-2-ethylbenzamide is sourced from PubChem (CID 157025784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).