1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea

C26H26F4N4O3 — CID 3886767

About 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3886767) has the molecular formula C26H26F4N4O3 and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
• PubChem CID: 3886767
• Molecular Formula: C26H26F4N4O3
• Molecular Weight: 518.51 g/mol
• Exact Mass: 518.19
• IUPAC Name: 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea
• SMILES: COCCN(CC(=O)N1CCn2cccc2C1c1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C26H26F4N4O3/c1-37-15-14-33(25(36)31-21-5-2-4-19(16-21)26(28,29)30)17-23(35)34-13-12-32-11-3-6-22(32)24(34)18-7-9-20(27)10-8-18/h2-11,16,24H,12-15,17H2,1H3,(H,31,36)
• InChIKey: KSGLBRXBAMYWOD-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.51
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea (CID 3886767) is 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea is COCCN(CC(=O)N1CCn2cccc2C1c1ccc(F)cc1)C(=O)Nc1cccc(C(F)(F)F)c1.

What is the InChIKey of 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?

The InChIKey is KSGLBRXBAMYWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F4N4O3/c1-37-15-14-33(25(36)31-21-5-2-4-19(16-21)26(28,29)30)17-23(35)34-13-12-32-11-3-6-22(32)24(34)18-7-9-20(27)10-8-18/h2-11,16,24H,12-15,17H2,1H3,(H,31,36).

What are the key properties of 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea?

1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 518.51 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-(2-methoxyethyl)-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3886767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).