2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol

C105H115BrF15N25O17 — CID 162188178

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol (PubChem CID 162188178) has the molecular formula C105H115BrF15N25O17 and a molecular weight of 2364.11 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol.

Molecular Properties

• Compound Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol
• PubChem CID: 162188178
• Molecular Formula: C105H115BrF15N25O17
• Molecular Weight: 2364.11 g/mol
• Exact Mass: 2361.78
• IUPAC Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol
• SMILES: Brc1ncccn1.CC(C)(C)OC(=O)N1CC(C(=O)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(F)(F)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(O)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C=O)C1.CO.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CC(C(F)(F)c2ncccn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC(C(F)(F)c2ncccn2)C1.O=C(N1CC(C(F)(F)c2ncccn2)C1)C(F)(F)F
• InChI: InChI=1S/C21H15F4N5O3.C21H17F4N5O.C13H17F2N3O2.C13H19N3O3.C13H17N3O3.C10H8F5N3O.C9H15NO3.C4H3BrN2.CH4O/c22-13-2-3-14(15(23)8-13)16-4-5-18(30(32)33)17(28-16)9-19(31)29-10-12(11-29)21(24,25)20-26-6-1-7-27-20;22-13-2-3-14(15(23)8-13)17-5-4-16(26)18(29-17)9-19(31)30-10-12(11-30)21(24,25)20-27-6-1-7-28-20;1-12(2,3)20-11(19)18-7-9(8-18)13(14,15)10-16-5-4-6-17-10;2*1-13(2,3)19-12(18)16-7-9(8-16)10(17)11-14-5-4-6-15-11;11-9(12,7-16-2-1-3-17-7)6-4-18(5-6)8(19)10(13,14)15;1-9(2,3)13-8(12)10-4-7(5-10)6-11;5-4-6-2-1-3-7-4;1-2/h1-8,12H,9-11H2;1-8,12H,9-11,26H2;4-6,9H,7-8H2,1-3H3;4-6,9-10,17H,7-8H2,1-3H3;4-6,9H,7-8H2,1-3H3;1-3,6H,4-5H2;6-7H,4-5H2,1-3H3;1-3H;2H,1H3
• InChIKey: ZPXZPVXNIHQPOQ-UHFFFAOYSA-N
• XLogP: 15.54
• TPSA: 529.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.11
LogP ≤ 5	15.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol?

The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol (CID 162188178) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol.

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

The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol is Brc1ncccn1.CC(C)(C)OC(=O)N1CC(C(=O)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(F)(F)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(O)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C=O)C1.CO.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CC(C(F)(F)c2ncccn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC(C(F)(F)c2ncccn2)C1.O=C(N1CC(C(F)(F)c2ncccn2)C1)C(F)(F)F.

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

The InChIKey is ZPXZPVXNIHQPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F4N5O3.C21H17F4N5O.C13H17F2N3O2.C13H19N3O3.C13H17N3O3.C10H8F5N3O.C9H15NO3.C4H3BrN2.CH4O/c22-13-2-3-14(15(23)8-13)16-4-5-18(30(32)33)17(28-16)9-19(31)29-10-12(11-29)21(24,25)20-26-6-1-7-27-20;22-13-2-3-14(15(23)8-13)17-5-4-16(26)18(29-17)9-19(31)30-10-12(11-30)21(24,25)20-27-6-1-7-28-20;1-12(2,3)20-11(19)18-7-9(8-18)13(14,15)10-16-5-4-6-17-10;2*1-13(2,3)19-12(18)16-7-9(8-16)10(17)11-14-5-4-6-15-11;11-9(12,7-16-2-1-3-17-7)6-4-18(5-6)8(19)10(13,14)15;1-9(2,3)13-8(12)10-4-7(5-10)6-11;5-4-6-2-1-3-7-4;1-2/h1-8,12H,9-11H2;1-8,12H,9-11,26H2;4-6,9H,7-8H2,1-3H3;4-6,9-10,17H,7-8H2,1-3H3;4-6,9H,7-8H2,1-3H3;1-3,6H,4-5H2;6-7H,4-5H2,1-3H3;1-3H;2H,1H3.

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

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol has a molecular weight of 2364.11 g/mol, XLogP of 15.54, 20 rotatable bonds, 3 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;2-bromopyrimidine;tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-formylazetidine-1-carboxylate;tert-butyl 3-[hydroxy(pyrimidin-2-yl)methyl]azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone;1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone;methanol is sourced from PubChem (CID 162188178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).