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

C23H23F8N5O2 — CID 164536343

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

1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea (PubChem CID 164536343) has the molecular formula C23H23F8N5O2 and a molecular weight of 553.45 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
• PubChem CID: 164536343
• Molecular Formula: C23H23F8N5O2
• Molecular Weight: 553.45 g/mol
• Exact Mass: 553.17
• IUPAC Name: 1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
• SMILES: COc1nc(-c2cccc(C(C)N(CC(F)F)C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)c2)cn2ccnc12
• InChI: InChI=1S/C23H23F8N5O2/c1-13(36(12-18(24)25)21(37)34-17(23(29,30)31)6-7-22(26,27)28)14-4-3-5-15(10-14)16-11-35-9-8-32-19(35)20(33-16)38-2/h3-5,8-11,13,17-18H,6-7,12H2,1-2H3,(H,34,37)/t13?,17-/m0/s1
• InChIKey: FRGYVMLYSISMKE-RUINGEJQSA-N
• XLogP: 6.02
• TPSA: 71.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.45
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea (CID 164536343) is 1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea.

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

The canonical SMILES for 1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea is COc1nc(-c2cccc(C(C)N(CC(F)F)C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)c2)cn2ccnc12.

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

The InChIKey is FRGYVMLYSISMKE-RUINGEJQSA-N. The full InChI is InChI=1S/C23H23F8N5O2/c1-13(36(12-18(24)25)21(37)34-17(23(29,30)31)6-7-22(26,27)28)14-4-3-5-15(10-14)16-11-35-9-8-32-19(35)20(33-16)38-2/h3-5,8-11,13,17-18H,6-7,12H2,1-2H3,(H,34,37)/t13?,17-/m0/s1.

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

1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea has a molecular weight of 553.45 g/mol, XLogP of 6.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethyl)-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea is sourced from PubChem (CID 164536343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).