N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide

C29H25BrFN3O4 — CID 68958862

About N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide

N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide (PubChem CID 68958862) has the molecular formula C29H25BrFN3O4 and a molecular weight of 578.44 g/mol. Its IUPAC name is N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

Molecular Properties

• Compound Name: N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• PubChem CID: 68958862
• Molecular Formula: C29H25BrFN3O4
• Molecular Weight: 578.44 g/mol
• Exact Mass: 577.10
• IUPAC Name: N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide
• SMILES: O=C(NC(Cc1cccc(F)c1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1)c1cccc(Br)c1
• InChI: InChI=1S/C29H25BrFN3O4/c30-21-10-5-9-20(16-21)27(36)32-23(15-18-6-4-11-22(31)14-18)29(38)33-13-12-24-26(33)25(35)17-34(24)28(37)19-7-2-1-3-8-19/h1-11,14,16,23-24,26H,12-13,15,17H2,(H,32,36)
• InChIKey: NQLAWEHJSVOBKA-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 86.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.44
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The IUPAC name of N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide (CID 68958862) is N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide.

What is the SMILES notation for N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The canonical SMILES for N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide is O=C(NC(Cc1cccc(F)c1)C(=O)N1CCC2C1C(=O)CN2C(=O)c1ccccc1)c1cccc(Br)c1.

What is the InChIKey of N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

The InChIKey is NQLAWEHJSVOBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25BrFN3O4/c30-21-10-5-9-20(16-21)27(36)32-23(15-18-6-4-11-22(31)14-18)29(38)33-13-12-24-26(33)25(35)17-34(24)28(37)19-7-2-1-3-8-19/h1-11,14,16,23-24,26H,12-13,15,17H2,(H,32,36).

What are the key properties of N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide?

N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide has a molecular weight of 578.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl)-3-(3-fluorophenyl)-1-oxopropan-2-yl]-3-bromobenzamide is sourced from PubChem (CID 68958862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).