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

C26H26F4N4O2 — CID 92908820

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

1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 92908820) has the molecular formula C26H26F4N4O2 and a molecular weight of 502.51 g/mol. Its IUPAC name is 1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
• PubChem CID: 92908820
• Molecular Formula: C26H26F4N4O2
• Molecular Weight: 502.51 g/mol
• Exact Mass: 502.20
• IUPAC Name: 1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea
• SMILES: CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc(F)cc1)C(=O)Nc1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H26F4N4O2/c1-17(2)34(25(36)31-21-7-4-3-6-20(21)26(28,29)30)16-23(35)33-15-14-32-13-5-8-22(32)24(33)18-9-11-19(27)12-10-18/h3-13,17,24H,14-16H2,1-2H3,(H,31,36)/t24-/m1/s1
• InChIKey: RSFZQRLXMYMIPB-XMMPIXPASA-N
• XLogP: 5.52
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.51
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea (CID 92908820) is 1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea is CC(C)N(CC(=O)N1CCn2cccc2[C@H]1c1ccc(F)cc1)C(=O)Nc1ccccc1C(F)(F)F.

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

The InChIKey is RSFZQRLXMYMIPB-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26F4N4O2/c1-17(2)34(25(36)31-21-7-4-3-6-20(21)26(28,29)30)16-23(35)33-15-14-32-13-5-8-22(32)24(33)18-9-11-19(27)12-10-18/h3-13,17,24H,14-16H2,1-2H3,(H,31,36)/t24-/m1/s1.

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

1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 502.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(1R)-1-(4-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]-1-propan-2-yl-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 92908820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).