N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

C27H31F3N8O2 — CID 157025405

About N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide

N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (PubChem CID 157025405) has the molecular formula C27H31F3N8O2 and a molecular weight of 556.59 g/mol. Its IUPAC name is N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• PubChem CID: 157025405
• Molecular Formula: C27H31F3N8O2
• Molecular Weight: 556.59 g/mol
• Exact Mass: 556.25
• IUPAC Name: N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide
• SMILES: C=CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCCOC[C@H](C)N)c(CC)c4)nccn23)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H31F3N8O2/c1-4-10-37-15-21(23(36-37)27(28,29)30)22-14-34-25-24(32-8-11-38(22)25)35-19-6-7-20(18(5-2)13-19)26(39)33-9-12-40-16-17(3)31/h4,6-8,11,13-15,17H,1,5,9-10,12,16,31H2,2-3H3,(H,32,35)(H,33,39)/t17-/m0/s1
• InChIKey: ZZLNZARJXGIOMP-KRWDZBQOSA-N
• XLogP: 4.20
• TPSA: 124.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.59
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The IUPAC name of N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide (CID 157025405) is N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide.

What is the SMILES notation for N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The canonical SMILES for N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is C=CCn1cc(-c2cnc3c(Nc4ccc(C(=O)NCCOC[C@H](C)N)c(CC)c4)nccn23)c(C(F)(F)F)n1.

What is the InChIKey of N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

The InChIKey is ZZLNZARJXGIOMP-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H31F3N8O2/c1-4-10-37-15-21(23(36-37)27(28,29)30)22-14-34-25-24(32-8-11-38(22)25)35-19-6-7-20(18(5-2)13-19)26(39)33-9-12-40-16-17(3)31/h4,6-8,11,13-15,17H,1,5,9-10,12,16,31H2,2-3H3,(H,32,35)(H,33,39)/t17-/m0/s1.

What are the key properties of N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide?

N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide has a molecular weight of 556.59 g/mol, XLogP of 4.20, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2S)-2-aminopropoxy]ethyl]-2-ethyl-4-[[3-[1-prop-2-enyl-3-(trifluoromethyl)pyrazol-4-yl]imidazo[1,2-a]pyrazin-8-yl]amino]benzamide is sourced from PubChem (CID 157025405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).