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

C97H111F11N22O13 — CID 157122057

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

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone (PubChem CID 157122057) has the molecular formula C97H111F11N22O13 and a molecular weight of 2002.07 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone
• PubChem CID: 157122057
• Molecular Formula: C97H111F11N22O13
• Molecular Weight: 2002.07 g/mol
• Exact Mass: 2000.85
• IUPAC Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone
• SMILES: C.CC(C)(C)OC(=O)N1CC(C(=O)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(C)(F)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(C)(O)c2ncccn2)C1.CC(F)(c1ncccn1)C1CN(C(=O)C(F)(F)F)C1.CC(F)(c1ncccn1)C1CN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2N)C1.CC(F)(c1ncccn1)C1CN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2[N+](=O)[O-])C1
• InChI: InChI=1S/C22H18F3N5O3.C22H20F3N5O.C14H20FN3O2.C14H21N3O3.C13H17N3O3.C11H11F4N3O.CH4/c1-22(25,21-26-7-2-8-27-21)13-11-29(12-13)20(31)10-18-19(30(32)33)6-5-17(28-18)15-4-3-14(23)9-16(15)24;1-22(25,21-27-7-2-8-28-21)13-11-30(12-13)20(31)10-19-17(26)5-6-18(29-19)15-4-3-14(23)9-16(15)24;1-13(2,3)20-12(19)18-8-10(9-18)14(4,15)11-16-6-5-7-17-11;1-13(2,3)20-12(18)17-8-10(9-17)14(4,19)11-15-6-5-7-16-11;1-13(2,3)19-12(18)16-7-9(8-16)10(17)11-14-5-4-6-15-11;1-10(12,8-16-3-2-4-17-8)7-5-18(6-7)9(19)11(13,14)15;/h2-9,13H,10-12H2,1H3;2-9,13H,10-12,26H2,1H3;5-7,10H,8-9H2,1-4H3;5-7,10,19H,8-9H2,1-4H3;4-6,9H,7-8H2,1-3H3;2-4,7H,5-6H2,1H3;1H4
• InChIKey: AIBVYRYQLCJYMW-UHFFFAOYSA-N
• XLogP: 14.82
• TPSA: 436.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 19
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2002.07
LogP ≤ 5	14.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone?

The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone (CID 157122057) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone.

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

The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone is C.CC(C)(C)OC(=O)N1CC(C(=O)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(C)(F)c2ncccn2)C1.CC(C)(C)OC(=O)N1CC(C(C)(O)c2ncccn2)C1.CC(F)(c1ncccn1)C1CN(C(=O)C(F)(F)F)C1.CC(F)(c1ncccn1)C1CN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2N)C1.CC(F)(c1ncccn1)C1CN(C(=O)Cc2nc(-c3ccc(F)cc3F)ccc2[N+](=O)[O-])C1.

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

The InChIKey is AIBVYRYQLCJYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5O3.C22H20F3N5O.C14H20FN3O2.C14H21N3O3.C13H17N3O3.C11H11F4N3O.CH4/c1-22(25,21-26-7-2-8-27-21)13-11-29(12-13)20(31)10-18-19(30(32)33)6-5-17(28-18)15-4-3-14(23)9-16(15)24;1-22(25,21-27-7-2-8-28-21)13-11-30(12-13)20(31)10-19-17(26)5-6-18(29-19)15-4-3-14(23)9-16(15)24;1-13(2,3)20-12(19)18-8-10(9-18)14(4,15)11-16-6-5-7-17-11;1-13(2,3)20-12(18)17-8-10(9-17)14(4,19)11-15-6-5-7-16-11;1-13(2,3)19-12(18)16-7-9(8-16)10(17)11-14-5-4-6-15-11;1-10(12,8-16-3-2-4-17-8)7-5-18(6-7)9(19)11(13,14)15;/h2-9,13H,10-12H2,1H3;2-9,13H,10-12,26H2,1H3;5-7,10H,8-9H2,1-4H3;5-7,10,19H,8-9H2,1-4H3;4-6,9H,7-8H2,1-3H3;2-4,7H,5-6H2,1H3;1H4.

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

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone has a molecular weight of 2002.07 g/mol, XLogP of 14.82, 19 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(1-hydroxy-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidine-2-carbonyl)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone;methane;2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 157122057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).