1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea

C30H24F4N4O2 — CID 4984452

About 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea

1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 4984452) has the molecular formula C30H24F4N4O2 and a molecular weight of 548.54 g/mol. Its IUPAC name is 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
• PubChem CID: 4984452
• Molecular Formula: C30H24F4N4O2
• Molecular Weight: 548.54 g/mol
• Exact Mass: 548.18
• IUPAC Name: 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(F)(F)F)cc1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1
• InChI: InChI=1S/C30H24F4N4O2/c31-21-11-7-19(8-12-21)28-26-6-3-17-36(26)24-4-1-2-5-25(24)38(28)27(39)18-37(23-15-16-23)29(40)35-22-13-9-20(10-14-22)30(32,33)34/h1-14,17,23,28H,15-16,18H2,(H,35,40)
• InChIKey: UHNZKHPAPKCAEI-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 57.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.54
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 4984452) is 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(F)cc1)C1CC1.

What is the InChIKey of 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea?

The InChIKey is UHNZKHPAPKCAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F4N4O2/c31-21-11-7-19(8-12-21)28-26-6-3-17-36(26)24-4-1-2-5-25(24)38(28)27(39)18-37(23-15-16-23)29(40)35-22-13-9-20(10-14-22)30(32,33)34/h1-14,17,23,28H,15-16,18H2,(H,35,40).

What are the key properties of 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea?

1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 548.54 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-1-[2-[4-(4-fluorophenyl)-4H-pyrrolo[1,2-a]quinoxalin-5-yl]-2-oxoethyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 4984452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).