2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone

C108H137BrF7N23O18P2 — CID 162082268

About 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone (PubChem CID 162082268) has the molecular formula C108H137BrF7N23O18P2 and a molecular weight of 2320.26 g/mol. Its IUPAC name is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone
• PubChem CID: 162082268
• Molecular Formula: C108H137BrF7N23O18P2
• Molecular Weight: 2320.26 g/mol
• Exact Mass: 2317.91
• IUPAC Name: 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone
• SMILES: BrCc1ccncc1.C.CC(C)(C)OC(=O)N1CC(=Cc2ccncn2)C1.CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(Cc2ccncn2)C1.CCOP(C)(=O)Cc1ccncn1.CCOP(OCC)OCC.CO.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CC(Cc2ccncn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC(Cc2ccncn2)C1.O=C(N1CC(Cc2ccncn2)C1)C(F)(F)F
• InChI: InChI=1S/C21H17F2N5O3.C21H19F2N5O.C13H19N3O2.C13H17N3O2.C10H10F3N3O.C8H13N2O2P.C8H13NO3.C6H6BrN.C6H15O3P.CH4O.CH4/c22-14-1-2-16(17(23)8-14)18-3-4-20(28(30)31)19(26-18)9-21(29)27-10-13(11-27)7-15-5-6-24-12-25-15;22-14-1-2-16(17(23)8-14)19-4-3-18(24)20(27-19)9-21(29)28-10-13(11-28)7-15-5-6-25-12-26-15;2*1-13(2,3)18-12(17)16-7-10(8-16)6-11-4-5-14-9-15-11;11-10(12,13)9(17)16-4-7(5-16)3-8-1-2-14-6-15-8;1-3-12-13(2,11)6-8-4-5-9-7-10-8;1-8(2,3)12-7(11)9-4-6(10)5-9;7-5-6-1-3-8-4-2-6;1-4-7-10(8-5-2)9-6-3;1-2;/h1-6,8,12-13H,7,9-11H2;1-6,8,12-13H,7,9-11,24H2;4-5,9-10H,6-8H2,1-3H3;4-6,9H,7-8H2,1-3H3;1-2,6-7H,3-5H2;4-5,7H,3,6H2,1-2H3;4-5H2,1-3H3;1-4H,5H2;4-6H2,1-3H3;2H,1H3;1H4
• InChIKey: ZCMMIISEDMEVTO-UHFFFAOYSA-N
• XLogP: 17.92
• TPSA: 503.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 34
• Rotatable Bonds: 27
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2320.26
LogP ≤ 5	17.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone?

The IUPAC name of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone (CID 162082268) is 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone.

What is the SMILES notation for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone?

The canonical SMILES for 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone is BrCc1ccncc1.C.CC(C)(C)OC(=O)N1CC(=Cc2ccncn2)C1.CC(C)(C)OC(=O)N1CC(=O)C1.CC(C)(C)OC(=O)N1CC(Cc2ccncn2)C1.CCOP(C)(=O)Cc1ccncn1.CCOP(OCC)OCC.CO.Nc1ccc(-c2ccc(F)cc2F)nc1CC(=O)N1CC(Cc2ccncn2)C1.O=C(Cc1nc(-c2ccc(F)cc2F)ccc1[N+](=O)[O-])N1CC(Cc2ccncn2)C1.O=C(N1CC(Cc2ccncn2)C1)C(F)(F)F.

What is the InChIKey of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone?

The InChIKey is ZCMMIISEDMEVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O3.C21H19F2N5O.C13H19N3O2.C13H17N3O2.C10H10F3N3O.C8H13N2O2P.C8H13NO3.C6H6BrN.C6H15O3P.CH4O.CH4/c22-14-1-2-16(17(23)8-14)18-3-4-20(28(30)31)19(26-18)9-21(29)27-10-13(11-27)7-15-5-6-24-12-25-15;22-14-1-2-16(17(23)8-14)19-4-3-18(24)20(27-19)9-21(29)28-10-13(11-28)7-15-5-6-25-12-26-15;2*1-13(2,3)18-12(17)16-7-10(8-16)6-11-4-5-14-9-15-11;11-10(12,13)9(17)16-4-7(5-16)3-8-1-2-14-6-15-8;1-3-12-13(2,11)6-8-4-5-9-7-10-8;1-8(2,3)12-7(11)9-4-6(10)5-9;7-5-6-1-3-8-4-2-6;1-4-7-10(8-5-2)9-6-3;1-2;/h1-6,8,12-13H,7,9-11H2;1-6,8,12-13H,7,9-11,24H2;4-5,9-10H,6-8H2,1-3H3;4-6,9H,7-8H2,1-3H3;1-2,6-7H,3-5H2;4-5,7H,3,6H2,1-2H3;4-5H2,1-3H3;1-4H,5H2;4-6H2,1-3H3;2H,1H3;1H4.

What are the key properties of 2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone?

2-[3-amino-6-(2,4-difluorophenyl)-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone has a molecular weight of 2320.26 g/mol, XLogP of 17.92, 27 rotatable bonds, 2 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-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-(bromomethyl)pyridine;tert-butyl 3-oxoazetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethyl)azetidine-1-carboxylate;tert-butyl 3-(pyrimidin-4-ylmethylidene)azetidine-1-carboxylate;2-[6-(2,4-difluorophenyl)-3-nitro-2-pyridinyl]-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone;4-[[ethoxy(methyl)phosphoryl]methyl]pyrimidine;methane;methanol;triethyl phosphite;2,2,2-trifluoro-1-[3-(pyrimidin-4-ylmethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 162082268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).