4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C22H19BrN6O2 — CID 44592535

About 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 44592535) has the molecular formula C22H19BrN6O2 and a molecular weight of 479.34 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
• PubChem CID: 44592535
• Molecular Formula: C22H19BrN6O2
• Molecular Weight: 479.34 g/mol
• Exact Mass: 478.08
• IUPAC Name: 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1
• InChI: InChI=1S/C22H19BrN6O2/c23-18-7-17(9-25-10-18)21(30)29-6-5-20(22(29)31)27-12-19-11-26-14-28(19)13-16-3-1-15(8-24)2-4-16/h1-4,7,9-11,14,20,27H,5-6,12-13H2/t20-/m0/s1
• InChIKey: UMNUGEIXQBLVCO-FQEVSTJZSA-N
• XLogP: 2.49
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.34
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 44592535) is 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN[C@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1.

What is the InChIKey of 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?

The InChIKey is UMNUGEIXQBLVCO-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19BrN6O2/c23-18-7-17(9-25-10-18)21(30)29-6-5-20(22(29)31)27-12-19-11-26-14-28(19)13-16-3-1-15(8-24)2-4-16/h1-4,7,9-11,14,20,27H,5-6,12-13H2/t20-/m0/s1.

What are the key properties of 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?

4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 479.34 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-[[[(3S)-1-(5-bromopyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 44592535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).