N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone

C48H40F7N9O8 — CID 167604774

About N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone

N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 167604774) has the molecular formula C48H40F7N9O8 and a molecular weight of 1003.89 g/mol. Its IUPAC name is N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

• Compound Name: N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone
• PubChem CID: 167604774
• Molecular Formula: C48H40F7N9O8
• Molecular Weight: 1003.89 g/mol
• Exact Mass: 1003.29
• IUPAC Name: N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone
• SMILES: CC(=O)N(C(C)=O)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].CCc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.CCc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2
• InChI: InChI=1S/C22H18F2N4O3.C15H11F2N3O4.C11H11F3N2O/c1-2-16-7-13-11-27(12-14(13)10-25-16)22(29)9-20-21(28(30)31)6-5-19(26-20)17-4-3-15(23)8-18(17)24;1-8(21)19(9(2)22)15-14(20(23)24)6-5-13(18-15)11-4-3-10(16)7-12(11)17;1-2-9-3-7-5-16(6-8(7)4-15-9)10(17)11(12,13)14/h3-8,10H,2,9,11-12H2,1H3;3-7H,1-2H3;3-4H,2,5-6H2,1H3
• InChIKey: KFQPRZLJHRPEDY-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 215.84 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.89
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone?

The IUPAC name of N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone (CID 167604774) is N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone.

What is the SMILES notation for N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone?

The canonical SMILES for N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone is CC(=O)N(C(C)=O)c1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-].CCc1cc2c(cn1)CN(C(=O)C(F)(F)F)C2.CCc1cc2c(cn1)CN(C(=O)Cc1nc(-c3ccc(F)cc3F)ccc1[N+](=O)[O-])C2.

What is the InChIKey of N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone?

The InChIKey is KFQPRZLJHRPEDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4O3.C15H11F2N3O4.C11H11F3N2O/c1-2-16-7-13-11-27(12-14(13)10-25-16)22(29)9-20-21(28(30)31)6-5-19(26-20)17-4-3-15(23)8-18(17)24;1-8(21)19(9(2)22)15-14(20(23)24)6-5-13(18-15)11-4-3-10(16)7-12(11)17;1-2-9-3-7-5-16(6-8(7)4-15-9)10(17)11(12,13)14/h3-8,10H,2,9,11-12H2,1H3;3-7H,1-2H3;3-4H,2,5-6H2,1H3.

What are the key properties of N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone?

N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 1003.89 g/mol, XLogP of 8.86, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-acetyl-N-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]acetamide;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)ethanone;1-(6-ethyl-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 167604774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).