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

C27H30F3N9O2 — CID 157025456

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

N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (PubChem CID 157025456) has the molecular formula C27H30F3N9O2 and a molecular weight of 569.59 g/mol. Its IUPAC name is N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

Molecular Properties

• Compound Name: N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• PubChem CID: 157025456
• Molecular Formula: C27H30F3N9O2
• Molecular Weight: 569.59 g/mol
• Exact Mass: 569.25
• IUPAC Name: N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide
• SMILES: CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCOCC(C)(C)N
• InChI: InChI=1S/C27H30F3N9O2/c1-4-17-13-18(5-6-19(17)25(40)34-9-12-41-16-26(2,3)32)36-23-24-35-14-21(39(24)11-8-33-23)20-15-38(10-7-31)37-22(20)27(28,29)30/h5-6,8,11,13-15H,4,9-10,12,16,32H2,1-3H3,(H,33,36)(H,34,40)
• InChIKey: NGXCHINMVCLJDQ-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 148.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.59
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide (CID 157025456) is N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide.

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

The canonical SMILES for N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is CCc1cc(Nc2nccn3c(-c4cn(CC#N)nc4C(F)(F)F)cnc23)ccc1C(=O)NCCOCC(C)(C)N.

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

The InChIKey is NGXCHINMVCLJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O2/c1-4-17-13-18(5-6-19(17)25(40)34-9-12-41-16-26(2,3)32)36-23-24-35-14-21(39(24)11-8-33-23)20-15-38(10-7-31)37-22(20)27(28,29)30/h5-6,8,11,13-15H,4,9-10,12,16,32H2,1-3H3,(H,33,36)(H,34,40).

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

N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide has a molecular weight of 569.59 g/mol, XLogP of 3.92, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2-amino-2-methylpropoxy)ethyl]-4-[[3-[1-(cyanomethyl)-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzamide is sourced from PubChem (CID 157025456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).