1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea

C24H22F9N7O2 — CID 164536470

About 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea (PubChem CID 164536470) has the molecular formula C24H22F9N7O2 and a molecular weight of 611.47 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea
• PubChem CID: 164536470
• Molecular Formula: C24H22F9N7O2
• Molecular Weight: 611.47 g/mol
• Exact Mass: 611.17
• IUPAC Name: 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea
• SMILES: CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)C(c1cc(-c2cn3ccnc3c(OC)n2)c2nccn2c1)C(F)(F)F
• InChI: InChI=1S/C24H22F9N7O2/c1-3-40(21(41)37-16(23(28,29)30)4-5-22(25,26)27)17(24(31,32)33)13-10-14(18-34-6-8-38(18)11-13)15-12-39-9-7-35-19(39)20(36-15)42-2/h6-12,16-17H,3-5H2,1-2H3,(H,37,41)/t16-,17?/m0/s1
• InChIKey: WQUWHGSZIHDNGC-BHWOMJMDSA-N
• XLogP: 5.96
• TPSA: 89.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.47
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea?

The IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea (CID 164536470) is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea.

What is the SMILES notation for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea?

The canonical SMILES for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea is CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)C(c1cc(-c2cn3ccnc3c(OC)n2)c2nccn2c1)C(F)(F)F.

What is the InChIKey of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea?

The InChIKey is WQUWHGSZIHDNGC-BHWOMJMDSA-N. The full InChI is InChI=1S/C24H22F9N7O2/c1-3-40(21(41)37-16(23(28,29)30)4-5-22(25,26)27)17(24(31,32)33)13-10-14(18-34-6-8-38(18)11-13)15-12-39-9-7-35-19(39)20(36-15)42-2/h6-12,16-17H,3-5H2,1-2H3,(H,37,41)/t16-,17?/m0/s1.

What are the key properties of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea?

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea has a molecular weight of 611.47 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[2,2,2-trifluoro-1-[8-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)imidazo[1,2-a]pyridin-6-yl]ethyl]urea is sourced from PubChem (CID 164536470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).