3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea

C25H28F5N5O3 — CID 174220142

About 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea

3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea (PubChem CID 174220142) has the molecular formula C25H28F5N5O3 and a molecular weight of 541.52 g/mol. Its IUPAC name is 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
• PubChem CID: 174220142
• Molecular Formula: C25H28F5N5O3
• Molecular Weight: 541.52 g/mol
• Exact Mass: 541.21
• IUPAC Name: 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea
• SMILES: CCN(C(=O)NC(C1CC(F)(F)CCO1)C(F)(F)F)C(C)c1cccc(-c2cn3ccnc3c(OC)n2)c1
• InChI: InChI=1S/C25H28F5N5O3/c1-4-35(23(36)33-20(25(28,29)30)19-13-24(26,27)8-11-38-19)15(2)16-6-5-7-17(12-16)18-14-34-10-9-31-21(34)22(32-18)37-3/h5-7,9-10,12,14-15,19-20H,4,8,11,13H2,1-3H3,(H,33,36)
• InChIKey: XNMLJXAAKXGAQR-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 80.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?

The IUPAC name of 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea (CID 174220142) is 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea.

What is the SMILES notation for 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?

The canonical SMILES for 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea is CCN(C(=O)NC(C1CC(F)(F)CCO1)C(F)(F)F)C(C)c1cccc(-c2cn3ccnc3c(OC)n2)c1.

What is the InChIKey of 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?

The InChIKey is XNMLJXAAKXGAQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N5O3/c1-4-35(23(36)33-20(25(28,29)30)19-13-24(26,27)8-11-38-19)15(2)16-6-5-7-17(12-16)18-14-34-10-9-31-21(34)22(32-18)37-3/h5-7,9-10,12,14-15,19-20H,4,8,11,13H2,1-3H3,(H,33,36).

What are the key properties of 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea?

3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea has a molecular weight of 541.52 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4,4-difluorooxan-2-yl)-2,2,2-trifluoroethyl]-1-ethyl-1-[1-[3-(8-methoxyimidazo[1,2-a]pyrazin-6-yl)phenyl]ethyl]urea is sourced from PubChem (CID 174220142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).