1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea

C₂₂H₂₄F₆N₆O₃ — CID 174220521

About 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea

1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (PubChem CID 174220521) has the molecular formula C₂₂H₂₄F₆N₆O₃ and a molecular weight of 534.46 g/mol. Its IUPAC name is 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
• PubChem CID: 174220521
• Molecular Formula: C₂₂H₂₄F₆N₆O₃
• Molecular Weight: 534.46 g/mol
• Exact Mass: 534.18
• IUPAC Name: 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
• SMILES: CCC(NC(=O)N(CC)C(c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C22H24F6N6O3/c1-5-16(21(23,24)25)32-20(35)34(6-2)17(22(26,27)28)13-9-12(15(36-3)10-30-13)14-11-33-8-7-29-18(33)19(31-14)37-4/h7-11,16-17H,5-6H2,1-4H3,(H,32,35)
• InChIKey: VUERBQSFSNTLPZ-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.46
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?

The IUPAC name of 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (CID 174220521) is 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea.

What is the SMILES notation for 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?

The canonical SMILES for 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea is CCC(NC(=O)N(CC)C(c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?

The InChIKey is VUERBQSFSNTLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F6N6O3/c1-5-16(21(23,24)25)32-20(35)34(6-2)17(22(26,27)28)13-9-12(15(36-3)10-30-13)14-11-33-8-7-29-18(33)19(31-14)37-4/h7-11,16-17H,5-6H2,1-4H3,(H,32,35).

What are the key properties of 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?

1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea has a molecular weight of 534.46 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(1,1,1-trifluorobutan-2-yl)-1-[2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea is sourced from PubChem (CID 174220521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 174220521 — identifiers, structure, computed properties (public domain)

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