2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone

C79H84F11N19O11 — CID 157273217

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone (PubChem CID 157273217) has the molecular formula C79H84F11N19O11 and a molecular weight of 1684.64 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone
• PubChem CID: 157273217
• Molecular Formula: C79H84F11N19O11
• Molecular Weight: 1684.64 g/mol
• Exact Mass: 1683.64
• IUPAC Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone
• SMILES: CC(C)(C)OC(=O)N1CC(C(F)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(O)c2ncccn2)C1.CO.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CC(C(F)c2ncccn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC(C(F)c2ncccn2)C1.O=C(N1CC(C(F)c2ncccn2)C1)C(F)(F)F
• InChI: InChI=1S/C21H16F3N5O3.C21H18F3N5O.C13H18FN3O2.C13H19N3O3.C10H9F4N3O.CH4O/c22-13-2-3-14(15(23)8-13)16-4-5-18(29(31)32)17(27-16)9-19(30)28-10-12(11-28)20(24)21-25-6-1-7-26-21;22-13-2-3-14(15(23)8-13)17-5-4-16(25)18(28-17)9-19(30)29-10-12(11-29)20(24)21-26-6-1-7-27-21;1-13(2,3)19-12(18)17-7-9(8-17)10(14)11-15-5-4-6-16-11;1-13(2,3)19-12(18)16-7-9(8-16)10(17)11-14-5-4-6-15-11;11-7(8-15-2-1-3-16-8)6-4-17(5-6)9(18)10(12,13)14;1-2/h1-8,12,20H,9-11H2;1-8,12,20H,9-11,25H2;4-6,9-10H,7-8H2,1-3H3;4-6,9-10,17H,7-8H2,1-3H3;1-3,6-7H,4-5H2;2H,1H3
• InChIKey: AYTYSKUWOJYMMG-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 384.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1684.64
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone?

The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone (CID 157273217) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone.

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

The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone is CC(C)(C)OC(=O)N1CC(C(F)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(O)c2ncccn2)C1.CO.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CC(C(F)c2ncccn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC(C(F)c2ncccn2)C1.O=C(N1CC(C(F)c2ncccn2)C1)C(F)(F)F.

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

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

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

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone has a molecular weight of 1684.64 g/mol, XLogP of 11.39, 17 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;methanol;2,2,2-trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 157273217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).