1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride

C114H126BCl5F3N5O14P2PdS3 — CID 157182031

About 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride

1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride (PubChem CID 157182031) has the molecular formula C114H126BCl5F3N5O14P2PdS3 and a molecular weight of 2299.92 g/mol. Its IUPAC name is 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride.

Molecular Properties

• Compound Name: 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride
• PubChem CID: 157182031
• Molecular Formula: C114H126BCl5F3N5O14P2PdS3
• Molecular Weight: 2299.92 g/mol
• Exact Mass: 2295.55
• IUPAC Name: 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride
• SMILES: CC(C)(C)[S@@](=O)NC(CF)c1cc(Cl)ccn1.CC(C)(C)[S@](N)=O.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(C(CF)C[S@](=O)C(C)(C)C)c2)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.Cl.Cl[Pd]Cl.O=C(CF)c1cc(Cl)ccn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
• InChI: InChI=1S/C31H34FNO5S.C25H29BO6.2C18H15P.C11H16ClFN2OS.C7H5ClFNO.C4H11NOS.3ClH.Pd/c1-5-36-29(34)17-23-8-6-7-9-28(23)38-19-21-14-24-11-13-37-30(24)26(15-21)22-10-12-33-27(16-22)25(18-32)20-39(35)31(2,3)4;1-6-28-22(27)15-18-9-7-8-10-21(18)30-16-17-13-19-11-12-29-23(19)20(14-17)26-31-24(2,3)25(4,5)32-26;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)17(16)15-10(7-13)9-6-8(12)4-5-14-9;8-5-1-2-10-6(3-5)7(11)4-9;1-4(2,3)7(5)6;;;;/h6-16,25H,5,17-20H2,1-4H3;7-14H,6,15-16H2,1-5H3;2*1-15H;4-6,10,15H,7H2,1-3H3;1-3H,4H2;5H2,1-3H3;3*1H;/q;;;;;;;;;;+2/p-2/t25?,39-;;;;10?,17-;;7-;;;;/m0...1.1..../s1
• InChIKey: YDRGPPGWIRMSDQ-AUDRUHIBSA-L
• XLogP: 24.98
• TPSA: 260.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2299.92
LogP ≤ 5	24.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride?

The IUPAC name of 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride (CID 157182031) is 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride.

What is the SMILES notation for 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride?

The canonical SMILES for 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride is CC(C)(C)[S@@](=O)NC(CF)c1cc(Cl)ccn1.CC(C)(C)[S@](N)=O.CCOC(=O)Cc1ccccc1OCc1cc(-c2ccnc(C(CF)C[S@](=O)C(C)(C)C)c2)c2occc2c1.CCOC(=O)Cc1ccccc1OCc1cc(B2OC(C)(C)C(C)(C)O2)c2occc2c1.Cl.Cl[Pd]Cl.O=C(CF)c1cc(Cl)ccn1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride?

The InChIKey is YDRGPPGWIRMSDQ-AUDRUHIBSA-L. The full InChI is InChI=1S/C31H34FNO5S.C25H29BO6.2C18H15P.C11H16ClFN2OS.C7H5ClFNO.C4H11NOS.3ClH.Pd/c1-5-36-29(34)17-23-8-6-7-9-28(23)38-19-21-14-24-11-13-37-30(24)26(15-21)22-10-12-33-27(16-22)25(18-32)20-39(35)31(2,3)4;1-6-28-22(27)15-18-9-7-8-10-21(18)30-16-17-13-19-11-12-29-23(19)20(14-17)26-31-24(2,3)25(4,5)32-26;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(2,3)17(16)15-10(7-13)9-6-8(12)4-5-14-9;8-5-1-2-10-6(3-5)7(11)4-9;1-4(2,3)7(5)6;;;;/h6-16,25H,5,17-20H2,1-4H3;7-14H,6,15-16H2,1-5H3;2*1-15H;4-6,10,15H,7H2,1-3H3;1-3H,4H2;5H2,1-3H3;3*1H;/q;;;;;;;;;;+2/p-2/t25?,39-;;;;10?,17-;;7-;;;;/m0...1.1..../s1.

What are the key properties of 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride?

1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride has a molecular weight of 2299.92 g/mol, XLogP of 24.98, 30 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-2-pyridinyl)-2-fluoroethanone;(R)-N-[1-(4-chloro-2-pyridinyl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide;dichloropalladium;ethyl 2-[2-[[7-[2-[1-[(S)-tert-butylsulfinyl]-3-fluoropropan-2-yl]-4-pyridinyl]-1-benzofuran-5-yl]methoxy]phenyl]acetate;ethyl 2-[2-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-5-yl]methoxy]phenyl]acetate;(R)-2-methylpropane-2-sulfinamide;bis(triphenylphosphane);hydrochloride is sourced from PubChem (CID 157182031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).