1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea

C23H26F3N5O2 — CID 164536617

About 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea

1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea (PubChem CID 164536617) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea
• PubChem CID: 164536617
• Molecular Formula: C23H26F3N5O2
• Molecular Weight: 461.49 g/mol
• Exact Mass: 461.20
• IUPAC Name: 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea
• SMILES: CCN(Cc1cccc(-c2cn3ccnc3c(OC)n2)c1)C(=O)N[C@@H](C=C(C)C)C(F)(F)F
• InChI: InChI=1S/C23H26F3N5O2/c1-5-30(22(32)29-19(11-15(2)3)23(24,25)26)13-16-7-6-8-17(12-16)18-14-31-10-9-27-20(31)21(28-18)33-4/h6-12,14,19H,5,13H2,1-4H3,(H,29,32)/t19-/m0/s1
• InChIKey: WFECVOKMWCBXKL-IBGZPJMESA-N
• XLogP: 4.83
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.49
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea?

The IUPAC name of 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea (CID 164536617) is 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea.

What is the SMILES notation for 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea?

The canonical SMILES for 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea is CCN(Cc1cccc(-c2cn3ccnc3c(OC)n2)c1)C(=O)N[C@@H](C=C(C)C)C(F)(F)F.

What is the InChIKey of 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea?

The InChIKey is WFECVOKMWCBXKL-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26F3N5O2/c1-5-30(22(32)29-19(11-15(2)3)23(24,25)26)13-16-7-6-8-17(12-16)18-14-31-10-9-27-20(31)21(28-18)33-4/h6-12,14,19H,5,13H2,1-4H3,(H,29,32)/t19-/m0/s1.

What are the key properties of 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea?

1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea has a molecular weight of 461.49 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]methyl]-3-[(2S)-1,1,1-trifluoro-4-methylpent-3-en-2-yl]urea is sourced from PubChem (CID 164536617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).