2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone

C77H83ClF7N19O16 — CID 161474157

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone (PubChem CID 161474157) has the molecular formula C77H83ClF7N19O16 and a molecular weight of 1699.07 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone
• PubChem CID: 161474157
• Molecular Formula: C77H83ClF7N19O16
• Molecular Weight: 1699.07 g/mol
• Exact Mass: 1697.58
• IUPAC Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone
• SMILES: CC(C)(C)OC(=O)N1CC(O)C1.CC(C)(C)OC(=O)N1CC(Oc2ncccn2)C1.CCOC(C)=O.Clc1ncccn1.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CC(Oc2ncccn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC(Oc2ncccn2)C1.O=C(N1CC(Oc2ncccn2)C1)C(F)(F)F
• InChI: InChI=1S/C20H15F2N5O4.C20H17F2N5O2.C12H17N3O3.C9H8F3N3O2.C8H15NO3.C4H3ClN2.C4H8O2/c21-12-2-3-14(15(22)8-12)16-4-5-18(27(29)30)17(25-16)9-19(28)26-10-13(11-26)31-20-23-6-1-7-24-20;21-12-2-3-14(15(22)8-12)17-5-4-16(23)18(26-17)9-19(28)27-10-13(11-27)29-20-24-6-1-7-25-20;1-12(2,3)18-11(16)15-7-9(8-15)17-10-13-5-4-6-14-10;10-9(11,12)7(16)15-4-6(5-15)17-8-13-2-1-3-14-8;1-8(2,3)12-7(11)9-4-6(10)5-9;5-4-6-2-1-3-7-4;1-3-6-4(2)5/h1-8,13H,9-11H2;1-8,13H,9-11,23H2;4-6,9H,7-8H2,1-3H3;1-3,6H,4-5H2;6,10H,4-5H2,1-3H3;1-3H;3H2,1-2H3
• InChIKey: WDMKYBQJKKNVHU-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 427.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 29
• Rotatable Bonds: 16
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1699.07
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	2
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-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone?

The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone (CID 161474157) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone.

What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone?

The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone is CC(C)(C)OC(=O)N1CC(O)C1.CC(C)(C)OC(=O)N1CC(Oc2ncccn2)C1.CCOC(C)=O.Clc1ncccn1.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CC(Oc2ncccn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC(Oc2ncccn2)C1.O=C(N1CC(Oc2ncccn2)C1)C(F)(F)F.

What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone?

The InChIKey is WDMKYBQJKKNVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F2N5O4.C20H17F2N5O2.C12H17N3O3.C9H8F3N3O2.C8H15NO3.C4H3ClN2.C4H8O2/c21-12-2-3-14(15(22)8-12)16-4-5-18(27(29)30)17(25-16)9-19(28)26-10-13(11-26)31-20-23-6-1-7-24-20;21-12-2-3-14(15(22)8-12)17-5-4-16(23)18(26-17)9-19(28)27-10-13(11-27)29-20-24-6-1-7-25-20;1-12(2,3)18-11(16)15-7-9(8-15)17-10-13-5-4-6-14-10;10-9(11,12)7(16)15-4-6(5-15)17-8-13-2-1-3-14-8;1-8(2,3)12-7(11)9-4-6(10)5-9;5-4-6-2-1-3-7-4;1-3-6-4(2)5/h1-8,13H,9-11H2;1-8,13H,9-11,23H2;4-6,9H,7-8H2,1-3H3;1-3,6H,4-5H2;6,10H,4-5H2,1-3H3;1-3H;3H2,1-2H3.

What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone?

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone has a molecular weight of 1699.07 g/mol, XLogP of 9.19, 16 rotatable bonds, 2 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-pyrimidin-2-yloxyazetidin-1-yl)ethanone;tert-butyl 3-hydroxyazetidine-1-carboxylate;tert-butyl 3-pyrimidin-2-yloxyazetidine-1-carboxylate;2-chloropyrimidine;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone;ethyl acetate;2,2,2-trifluoro-1-(3-pyrimidin-2-yloxyazetidin-1-yl)ethanone is sourced from PubChem (CID 161474157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).