[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone

C22H22FN5O3 — CID 86974009

About [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone

[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone (PubChem CID 86974009) has the molecular formula C22H22FN5O3 and a molecular weight of 423.45 g/mol. Its IUPAC name is [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
• PubChem CID: 86974009
• Molecular Formula: C22H22FN5O3
• Molecular Weight: 423.45 g/mol
• Exact Mass: 423.17
• IUPAC Name: [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone
• SMILES: Cc1cc(C(=O)N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)c(C)n1-c1ccccc1F
• InChI: InChI=1S/C22H22FN5O3/c1-14-11-18(15(2)27(14)20-6-4-3-5-19(20)23)22(29)26-10-9-16(13-26)25-21-8-7-17(12-24-21)28(30)31/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,24,25)
• InChIKey: WPOCNUUMAKAHPD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 93.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.45
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

The IUPAC name of [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone (CID 86974009) is [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone.

What is the SMILES notation for [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

The canonical SMILES for [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone is Cc1cc(C(=O)N2CCC(Nc3ccc([N+](=O)[O-])cn3)C2)c(C)n1-c1ccccc1F.

What is the InChIKey of [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

The InChIKey is WPOCNUUMAKAHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O3/c1-14-11-18(15(2)27(14)20-6-4-3-5-19(20)23)22(29)26-10-9-16(13-26)25-21-8-7-17(12-24-21)28(30)31/h3-8,11-12,16H,9-10,13H2,1-2H3,(H,24,25).

What are the key properties of [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone?

[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone has a molecular weight of 423.45 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-[3-[(5-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 86974009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).