1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)

C144H138BBrCl2F4N6O9P4PdS — CID 161333773

IUPAC1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)
SMILESC.CO.COc1cc(Br)cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c1.COc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)cc(-c2cnc(C)nc2)c1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.S.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28ClF2N3O3.C27H23BrClF2NO3.4C18H15P.C11H17BN2O2.CH4O.CH4.Pd.H2S/c1-19-36-16-23(17-37-19)22-10-20(11-25(13-22)41-2)12-31(40)38-18-24(34)15-29(38)30(39)14-21-6-5-8-27(32(21)35)26-7-3-4-9-28(26)33;1-35-20-10-16(9-18(28)13-20)11-26(34)32-15-19(30)14-24(32)25(33)12-17-5-4-7-22(27(17)31)21-6-2-3-8-23(21)29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;1-2;;;/h3-11,13,16-17,24,29H,12,14-15,18H2,1-2H3;2-10,13,19,24H,11-12,14-15H2,1H3;4*1-15H;6-7H,1-5H3;2H,1H3;1H4;;1H2/t24-,29+;19-,24+;;;;;;;;;/m11........./s1
InChIKeyVLTKXRFJTFXBBP-SCWPFWTESA-N
MW2596.72 g/mol
LogP27.64
Rot. Bonds28

About 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)

1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane) (PubChem CID 161333773) has the molecular formula C144H138BBrCl2F4N6O9P4PdS and a molecular weight of 2596.72 g/mol. Its IUPAC name is 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane).

Molecular Properties

Compound Name1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)
PubChem CID161333773
Molecular FormulaC144H138BBrCl2F4N6O9P4PdS
Molecular Weight2596.72 g/mol
Exact Mass2592.68
IUPAC Name1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)
SMILESC.CO.COc1cc(Br)cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c1.COc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)cc(-c2cnc(C)nc2)c1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.S.[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H28ClF2N3O3.C27H23BrClF2NO3.4C18H15P.C11H17BN2O2.CH4O.CH4.Pd.H2S/c1-19-36-16-23(17-37-19)22-10-20(11-25(13-22)41-2)12-31(40)38-18-24(34)15-29(38)30(39)14-21-6-5-8-27(32(21)35)26-7-3-4-9-28(26)33;1-35-20-10-16(9-18(28)13-20)11-26(34)32-15-19(30)14-24(32)25(33)12-17-5-4-7-22(27(17)31)21-6-2-3-8-23(21)29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;1-2;;;/h3-11,13,16-17,24,29H,12,14-15,18H2,1-2H3;2-10,13,19,24H,11-12,14-15H2,1H3;4*1-15H;6-7H,1-5H3;2H,1H3;1H4;;1H2/t24-,29+;19-,24+;;;;;;;;;/m11........./s1
InChIKeyVLTKXRFJTFXBBP-SCWPFWTESA-N
XLogP27.64
TPSA183.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms173
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002596.72
LogP ≤ 527.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane) with MolForge

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Related Compounds

2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone
CID 157215402
3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-hydroxybenzamide;3-[2-[(2S,4R)-2-[2-[3-(2-chlorophenyl)-2-fluorophenyl]acetyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxybenzamide
CID 159156050
N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoro-1-[2-(3-methoxyphenyl)acetyl]pyrrolidine-2-carboxamide
CID 140887052
CID 161149626
CID 161149626
1-[(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoropyrrolidin-2-yl]-2-(3-bromo-2-chlorophenyl)ethanone
CID 147187258
1-[2-[2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methylpyrimidin-5-yl)indazole-3-carboxamide
CID 123921366
2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[2-[2-[3-ethyl-5-(2-methylpyrimidin-5-yl)indol-1-yl]acetyl]pyrazolidin-3-yl]ethanone
CID 153084213
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(6-bromo-4-methoxy-2-pyridinyl)-4-fluoropyrrolidine-2-carboxamide
CID 126642995
CID 158715756
CID 158715756
1-[2-[(2S,4R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-(2-methoxypyrimidin-5-yl)indole-3-carboxamide
CID 118334297
1-[(2S,4R)-1-[2-(3-acetylindazol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[2-fluoro-3-(1,2,3,4-tetrahydroquinoxalin-6-yl)phenyl]ethanone
CID 147842978
(2S,4R)-1-N-[1-acetyl-6-(2-methylpyrimidin-5-yl)indol-3-yl]-2-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 126643505

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)?
The IUPAC name of 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane) (CID 161333773) is 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane).
What is the SMILES notation for 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)?
The canonical SMILES for 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane) is C.CO.COc1cc(Br)cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)c1.COc1cc(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccccc3Cl)c2F)cc(-c2cnc(C)nc2)c1.Cc1ncc(B2OC(C)(C)C(C)(C)O2)cn1.S.[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 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)?
The InChIKey is VLTKXRFJTFXBBP-SCWPFWTESA-N. The full InChI is InChI=1S/C32H28ClF2N3O3.C27H23BrClF2NO3.4C18H15P.C11H17BN2O2.CH4O.CH4.Pd.H2S/c1-19-36-16-23(17-37-19)22-10-20(11-25(13-22)41-2)12-31(40)38-18-24(34)15-29(38)30(39)14-21-6-5-8-27(32(21)35)26-7-3-4-9-28(26)33;1-35-20-10-16(9-18(28)13-20)11-26(34)32-15-19(30)14-24(32)25(33)12-17-5-4-7-22(27(17)31)21-6-2-3-8-23(21)29;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-13-6-9(7-14-8)12-15-10(2,3)11(4,5)16-12;1-2;;;/h3-11,13,16-17,24,29H,12,14-15,18H2,1-2H3;2-10,13,19,24H,11-12,14-15H2,1H3;4*1-15H;6-7H,1-5H3;2H,1H3;1H4;;1H2/t24-,29+;19-,24+;;;;;;;;;/m11........./s1.
What are the key properties of 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane)?
1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane) has a molecular weight of 2596.72 g/mol, XLogP of 27.64, 28 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,4R)-1-[2-(3-bromo-5-methoxyphenyl)acetyl]-4-fluoropyrrolidin-2-yl]-2-[3-(2-chlorophenyl)-2-fluorophenyl]ethanone;2-[3-(2-chlorophenyl)-2-fluorophenyl]-1-[(2S,4R)-4-fluoro-1-[2-[3-methoxy-5-(2-methylpyrimidin-5-yl)phenyl]acetyl]pyrrolidin-2-yl]ethanone;methane;methanol;2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine;palladium;sulfane;tetrakis(triphenylphosphane) is sourced from PubChem (CID 161333773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).