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

C₂₂H₂₅F₅N₆O₃ — CID 167117057

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

3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (PubChem CID 167117057) has the molecular formula C₂₂H₂₅F₅N₆O₃ and a molecular weight of 516.47 g/mol. Its IUPAC name is 3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea.

Molecular Properties

• Compound Name: 3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
• PubChem CID: 167117057
• Molecular Formula: C₂₂H₂₅F₅N₆O₃
• Molecular Weight: 516.47 g/mol
• Exact Mass: 516.19
• IUPAC Name: 3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea
• SMILES: CCN(C(=O)NC(C)C(C)(F)F)[C@@H](c1cc(-c2cn3ccnc3c(OC)n2)c(OC)cn1)C(F)(F)F
• InChI: InChI=1S/C22H25F5N6O3/c1-6-33(20(34)30-12(2)21(3,23)24)17(22(25,26)27)14-9-13(16(35-4)10-29-14)15-11-32-8-7-28-18(32)19(31-15)36-5/h7-12,17H,6H2,1-5H3,(H,30,34)/t12?,17-/m0/s1
• InChIKey: GUJHQICLLIMNCY-TYJDENFWSA-N
• XLogP: 4.49
• TPSA: 93.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.47
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea (CID 167117057) is 3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-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 3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-2,2,2-trifluoro-1-[5-methoxy-4-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)-2-pyridinyl]ethyl]urea?

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

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

The InChIKey is GUJHQICLLIMNCY-TYJDENFWSA-N. The full InChI is InChI=1S/C22H25F5N6O3/c1-6-33(20(34)30-12(2)21(3,23)24)17(22(25,26)27)14-9-13(16(35-4)10-29-14)15-11-32-8-7-28-18(32)19(31-15)36-5/h7-12,17H,6H2,1-5H3,(H,30,34)/t12?,17-/m0/s1.

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

3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-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 516.47 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,3-difluorobutan-2-yl)-1-ethyl-1-[(1S)-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 167117057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 167117057 — identifiers, structure, computed properties (public domain)

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