[3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane)

C₁₃₀H₁₂₈BBrF₆N₁₀O₆P₄Pd — CID 159854395

About [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane)

[3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane) (PubChem CID 159854395) has the molecular formula C₁₃₀H₁₂₈BBrF₆N₁₀O₆P₄Pd and a molecular weight of 2361.54 g/mol. Its IUPAC name is [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane).

Molecular Properties

• Compound Name: [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane)
• PubChem CID: 159854395
• Molecular Formula: C₁₃₀H₁₂₈BBrF₆N₁₀O₆P₄Pd
• Molecular Weight: 2361.54 g/mol
• Exact Mass: 2358.72
• IUPAC Name: [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane)
• SMILES: CC1(C)OB(c2cc(NCCN3CCOCC3)ccc2F)OC1(C)C.O=C(N1CC(=CBr)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1.O=C(N1CC(=Cc2cc(NCCN3CCOCC3)ccc2F)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C26H28F3N5O2.C18H28BFN2O3.4C18H15P.C14H12BrF2N3O.Pd/c27-21-12-20(13-22(28)15-21)25-3-4-31-34(25)26(35)33-16-18(17-33)11-19-14-23(1-2-24(19)29)30-5-6-32-7-9-36-10-8-32;1-17(2)18(3,4)25-19(24-17)15-13-14(5-6-16(15)20)21-7-8-22-9-11-23-12-10-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-6-9-7-19(8-9)14(21)20-13(1-2-18-20)10-3-11(16)5-12(17)4-10;/h1-2,4,11-15,25,30H,3,5-10,16-17H2;5-6,13,21H,7-12H2,1-4H3;4*1-15H;2-6,13H,1,7-8H2;/t25-;;;;;;13-;/m0.....0./s1
• InChIKey: NQIMETPPOLXCRQ-VCNWJQFYSA-N
• XLogP: 23.16
• TPSA: 139.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2361.54
LogP ≤ 5	23.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane)?

The IUPAC name of [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane) (CID 159854395) is [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane).

What is the SMILES notation for [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane)?

The canonical SMILES for [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane) is CC1(C)OB(c2cc(NCCN3CCOCC3)ccc2F)OC1(C)C.O=C(N1CC(=CBr)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1.O=C(N1CC(=Cc2cc(NCCN3CCOCC3)ccc2F)C1)N1N=CC[C@H]1c1cc(F)cc(F)c1.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane)?

The InChIKey is NQIMETPPOLXCRQ-VCNWJQFYSA-N. The full InChI is InChI=1S/C26H28F3N5O2.C18H28BFN2O3.4C18H15P.C14H12BrF2N3O.Pd/c27-21-12-20(13-22(28)15-21)25-3-4-31-34(25)26(35)33-16-18(17-33)11-19-14-23(1-2-24(19)29)30-5-6-32-7-9-36-10-8-32;1-17(2)18(3,4)25-19(24-17)15-13-14(5-6-16(15)20)21-7-8-22-9-11-23-12-10-22;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;15-6-9-7-19(8-9)14(21)20-13(1-2-18-20)10-3-11(16)5-12(17)4-10;/h1-2,4,11-15,25,30H,3,5-10,16-17H2;5-6,13,21H,7-12H2,1-4H3;4*1-15H;2-6,13H,1,7-8H2;/t25-;;;;;;13-;/m0.....0./s1.

What are the key properties of [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane)?

[3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane) has a molecular weight of 2361.54 g/mol, XLogP of 23.16, 24 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(bromomethylidene)azetidin-1-yl]-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone;[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[3-[[2-fluoro-5-(2-morpholin-4-ylethylamino)phenyl]methylidene]azetidin-1-yl]methanone;4-fluoro-N-(2-morpholin-4-ylethyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;palladium;tetrakis(triphenylphosphane) is sourced from PubChem (CID 159854395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159854395 — identifiers, structure, computed properties (public domain)

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