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

C22H25F6N7O3 — CID 164536318

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

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea (PubChem CID 164536318) has the molecular formula C22H25F6N7O3 and a molecular weight of 549.48 g/mol. Its IUPAC name is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea
• PubChem CID: 164536318
• Molecular Formula: C22H25F6N7O3
• Molecular Weight: 549.48 g/mol
• Exact Mass: 549.19
• IUPAC Name: 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea
• SMILES: CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(-c2cn3ccnc3c(OC)n2)c(OC)nn1
• InChI: InChI=1S/C22H25F6N7O3/c1-5-35(20(36)31-16(22(26,27)28)6-7-21(23,24)25)12(2)14-10-13(18(37-3)33-32-14)15-11-34-9-8-29-17(34)19(30-15)38-4/h8-12,16H,5-7H2,1-4H3,(H,31,36)/t12-,16+/m1/s1
• InChIKey: MBWAMSQPWXUXJZ-WBMJQRKESA-N
• XLogP: 4.57
• TPSA: 106.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.48
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea (CID 164536318) is 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea.

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

The canonical SMILES for 1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea is CCN(C(=O)N[C@@H](CCC(F)(F)F)C(F)(F)F)[C@H](C)c1cc(-c2cn3ccnc3c(OC)n2)c(OC)nn1.

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

The InChIKey is MBWAMSQPWXUXJZ-WBMJQRKESA-N. The full InChI is InChI=1S/C22H25F6N7O3/c1-5-35(20(36)31-16(22(26,27)28)6-7-21(23,24)25)12(2)14-10-13(18(37-3)33-32-14)15-11-34-9-8-29-17(34)19(30-15)38-4/h8-12,16H,5-7H2,1-4H3,(H,31,36)/t12-,16+/m1/s1.

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

1-ethyl-3-[(2S)-1,1,1,5,5,5-hexafluoropentan-2-yl]-1-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea has a molecular weight of 549.48 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(1R)-1-[6-methoxy-5-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)pyridazin-3-yl]ethyl]urea is sourced from PubChem (CID 164536318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).