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

C₂₃H₂₄F₆N₆O₃ — CID 167117085

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

1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea (PubChem CID 167117085) has the molecular formula C₂₃H₂₄F₆N₆O₃ and a molecular weight of 546.47 g/mol. Its IUPAC name is 1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea
• PubChem CID: 167117085
• Molecular Formula: C₂₃H₂₄F₆N₆O₃
• Molecular Weight: 546.47 g/mol
• Exact Mass: 546.18
• IUPAC Name: 1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea
• SMILES: CCN(C(=O)NC1(C(F)(F)F)CCC1)[C@@H](c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1)C(F)(F)F
• InChI: InChI=1S/C23H24F6N6O3/c1-4-35(20(36)33-21(6-5-7-21)23(27,28)29)17(22(24,25)26)14-10-13(16(37-2)11-31-14)15-12-34-9-8-30-18(34)19(32-15)38-3/h8-12,17H,4-7H2,1-3H3,(H,33,36)/t17-/m0/s1
• InChIKey: GOHAKGBEAUBDLP-KRWDZBQOSA-N
• XLogP: 4.93
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.47
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea (CID 167117085) is 1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea.

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

The canonical SMILES for 1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea is CCN(C(=O)NC1(C(F)(F)F)CCC1)[C@@H](c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1)C(F)(F)F.

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

The InChIKey is GOHAKGBEAUBDLP-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H24F6N6O3/c1-4-35(20(36)33-21(6-5-7-21)23(27,28)29)17(22(24,25)26)14-10-13(16(37-2)11-31-14)15-12-34-9-8-30-18(34)19(32-15)38-3/h8-12,17H,4-7H2,1-3H3,(H,33,36)/t17-/m0/s1.

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

1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea has a molecular weight of 546.47 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]-3-[1-(trifluoromethyl)cyclobutyl]urea is sourced from PubChem (CID 167117085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167117085 — identifiers, structure, computed properties (public domain)

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