2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone

C21H17FN4O3 — CID 159645929

About 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone

2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone (PubChem CID 159645929) has the molecular formula C21H17FN4O3 and a molecular weight of 392.39 g/mol. Its IUPAC name is 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone.

Molecular Properties

• Compound Name: 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
• PubChem CID: 159645929
• Molecular Formula: C21H17FN4O3
• Molecular Weight: 392.39 g/mol
• Exact Mass: 392.13
• IUPAC Name: 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone
• SMILES: Cc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2
• InChI: InChI=1S/C21H17FN4O3/c1-13-8-15-11-25(12-16(15)10-23-13)21(27)9-19-20(26(28)29)7-6-18(24-19)14-2-4-17(22)5-3-14/h2-8,10H,9,11-12H2,1H3
• InChIKey: ZEHLNRYWVBOMJA-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 89.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.39
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone?

The IUPAC name of 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone (CID 159645929) is 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone.

What is the SMILES notation for 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone?

The canonical SMILES for 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone is Cc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3)ccc1[N+](=O)[O-])C2.

What is the InChIKey of 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone?

The InChIKey is ZEHLNRYWVBOMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O3/c1-13-8-15-11-25(12-16(15)10-23-13)21(27)9-19-20(26(28)29)7-6-18(24-19)14-2-4-17(22)5-3-14/h2-8,10H,9,11-12H2,1H3.

What are the key properties of 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone?

2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone has a molecular weight of 392.39 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(4-fluorophenyl)-3-nitro-2-pyridinyl]-1-(6-methyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone is sourced from PubChem (CID 159645929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).