2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

C92H102BrF11N22O14 — CID 159955489

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (PubChem CID 159955489) has the molecular formula C92H102BrF11N22O14 and a molecular weight of 2028.85 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
• PubChem CID: 159955489
• Molecular Formula: C92H102BrF11N22O14
• Molecular Weight: 2028.85 g/mol
• Exact Mass: 2026.70
• IUPAC Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone
• SMILES: Brc1ncccn1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(F)(c2ncccn2)C1.CC(C)(C)OC(=O)N1CCC(O)(c2ncccn2)C1.CO.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CCC(F)(c2ncccn2)C1.O=C(N1CCC(F)(c2ncccn2)C1)C(F)(F)F
• InChI: InChI=1S/C21H16F3N5O3.C21H18F3N5O.C13H18FN3O2.C13H19N3O3.C10H9F4N3O.C9H15NO3.C4H3BrN2.CH4O/c22-13-2-3-14(15(23)10-13)16-4-5-18(29(31)32)17(27-16)11-19(30)28-9-6-21(24,12-28)20-25-7-1-8-26-20;22-13-2-3-14(15(23)10-13)17-5-4-16(25)18(28-17)11-19(30)29-9-6-21(24,12-29)20-26-7-1-8-27-20;1-12(2,3)19-11(18)17-8-5-13(14,9-17)10-15-6-4-7-16-10;1-12(2,3)19-11(17)16-8-5-13(18,9-16)10-14-6-4-7-15-10;11-9(7-15-3-1-4-16-7)2-5-17(6-9)8(18)10(12,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;5-4-6-2-1-3-7-4;1-2/h1-5,7-8,10H,6,9,11-12H2;1-5,7-8,10H,6,9,11-12,25H2;4,6-7H,5,8-9H2,1-3H3;4,6-7,18H,5,8-9H2,1-3H3;1,3-4H,2,5-6H2;4-6H2,1-3H3;1-3H;2H,1H3
• InChIKey: OCQWCHBHQQWOJU-UHFFFAOYSA-N
• XLogP: 13.47
• TPSA: 456.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.85
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?

The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone (CID 159955489) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone.

What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?

The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is Brc1ncccn1.CC(C)(C)OC(=O)N1CCC(=O)C1.CC(C)(C)OC(=O)N1CCC(F)(c2ncccn2)C1.CC(C)(C)OC(=O)N1CCC(O)(c2ncccn2)C1.CO.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CCC(F)(c2ncccn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CCC(F)(c2ncccn2)C1.O=C(N1CCC(F)(c2ncccn2)C1)C(F)(F)F.

What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?

The InChIKey is OCQWCHBHQQWOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N5O3.C21H18F3N5O.C13H18FN3O2.C13H19N3O3.C10H9F4N3O.C9H15NO3.C4H3BrN2.CH4O/c22-13-2-3-14(15(23)10-13)16-4-5-18(29(31)32)17(27-16)11-19(30)28-9-6-21(24,12-28)20-25-7-1-8-26-20;22-13-2-3-14(15(23)10-13)17-5-4-16(25)18(28-17)11-19(30)29-9-6-21(24,12-29)20-26-7-1-8-27-20;1-12(2,3)19-11(18)17-8-5-13(14,9-17)10-15-6-4-7-16-10;1-12(2,3)19-11(17)16-8-5-13(18,9-16)10-14-6-4-7-15-10;11-9(7-15-3-1-4-16-7)2-5-17(6-9)8(18)10(12,13)14;1-9(2,3)13-8(12)10-5-4-7(11)6-10;5-4-6-2-1-3-7-4;1-2/h1-5,7-8,10H,6,9,11-12H2;1-5,7-8,10H,6,9,11-12,25H2;4,6-7H,5,8-9H2,1-3H3;4,6-7,18H,5,8-9H2,1-3H3;1,3-4H,2,5-6H2;4-6H2,1-3H3;1-3H;2H,1H3.

What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone?

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone has a molecular weight of 2028.85 g/mol, XLogP of 13.47, 12 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;2-bromopyrimidine;tert-butyl 3-fluoro-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-hydroxy-3-pyrimidin-2-ylpyrrolidine-1-carboxylate;tert-butyl 3-oxopyrrolidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone;methanol;2,2,2-trifluoro-1-(3-fluoro-3-pyrimidin-2-ylpyrrolidin-1-yl)ethanone is sourced from PubChem (CID 159955489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).