N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide

C97H121BBr3F9N16O13S4 — CID 157171387

About N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide

N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide (PubChem CID 157171387) has the molecular formula C97H121BBr3F9N16O13S4 and a molecular weight of 2268.91 g/mol. Its IUPAC name is N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide
• PubChem CID: 157171387
• Molecular Formula: C97H121BBr3F9N16O13S4
• Molecular Weight: 2268.91 g/mol
• Exact Mass: 2264.57
• IUPAC Name: N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide
• SMILES: CC(C)(C)S(=O)N=Cc1ccc(Br)cn1.CC(C)(C)S(=O)NC(CC#N)c1ccc(Br)cn1.CC(C)(C)S(N)=O.CC1(C)O[C@H](c2ccc(-c3ccc(C(CC#N)NS(=O)C(C)(C)C)nc3)cc2)[C@@H](CF)N1C(=O)C(F)F.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F.N#CCC(N)c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.O=Cc1ccc(Br)cn1
• InChI: InChI=1S/C26H31F3N4O3S.C20H27BF3NO4.C19H19F3N4O2.C12H16BrN3OS.C10H13BrN2OS.C6H4BrNO.C4H11NOS/c1-25(2,3)37(35)32-20(12-13-30)19-11-10-18(15-31-19)16-6-8-17(9-7-16)22-21(14-27)33(24(34)23(28)29)26(4,5)36-22;1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15;20-9-16(26-19(28)18(21)22)17(27)12-3-1-11(2-4-12)13-5-6-15(25-10-13)14(24)7-8-23;1-12(2,3)18(17)16-11(6-7-14)10-5-4-9(13)8-15-10;1-10(2,3)15(14)13-7-9-5-4-8(11)6-12-9;7-5-1-2-6(4-9)8-3-5;1-4(2,3)7(5)6/h6-11,15,20-23,32H,12,14H2,1-5H3;7-10,14-16H,11H2,1-6H3;1-6,10,14,16-18,27H,7,9,24H2,(H,26,28);4-5,8,11,16H,6H2,1-3H3;4-7H,1-3H3;1-4H;5H2,1-3H3/t20?,21-,22-,37?;14-,15-;14?,16-,17-;;;;/m111..../s1
• InChIKey: ANMUXOSJPDDLQX-MBENELBGSA-N
• XLogP: 18.27
• TPSA: 436.50 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2268.91
LogP ≤ 5	18.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide?

The IUPAC name of N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide (CID 157171387) is N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide.

What is the SMILES notation for N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide?

The canonical SMILES for N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N=Cc1ccc(Br)cn1.CC(C)(C)S(=O)NC(CC#N)c1ccc(Br)cn1.CC(C)(C)S(N)=O.CC1(C)O[C@H](c2ccc(-c3ccc(C(CC#N)NS(=O)C(C)(C)C)nc3)cc2)[C@@H](CF)N1C(=O)C(F)F.CC1(C)O[C@H](c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)[C@@H](CF)N1C(=O)C(F)F.N#CCC(N)c1ccc(-c2ccc([C@@H](O)[C@@H](CF)NC(=O)C(F)F)cc2)cn1.O=Cc1ccc(Br)cn1.

What is the InChIKey of N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide?

The InChIKey is ANMUXOSJPDDLQX-MBENELBGSA-N. The full InChI is InChI=1S/C26H31F3N4O3S.C20H27BF3NO4.C19H19F3N4O2.C12H16BrN3OS.C10H13BrN2OS.C6H4BrNO.C4H11NOS/c1-25(2,3)37(35)32-20(12-13-30)19-11-10-18(15-31-19)16-6-8-17(9-7-16)22-21(14-27)33(24(34)23(28)29)26(4,5)36-22;1-18(2)19(3,4)29-21(28-18)13-9-7-12(8-10-13)15-14(11-22)25(17(26)16(23)24)20(5,6)27-15;20-9-16(26-19(28)18(21)22)17(27)12-3-1-11(2-4-12)13-5-6-15(25-10-13)14(24)7-8-23;1-12(2,3)18(17)16-11(6-7-14)10-5-4-9(13)8-15-10;1-10(2,3)15(14)13-7-9-5-4-8(11)6-12-9;7-5-1-2-6(4-9)8-3-5;1-4(2,3)7(5)6/h6-11,15,20-23,32H,12,14H2,1-5H3;7-10,14-16H,11H2,1-6H3;1-6,10,14,16-18,27H,7,9,24H2,(H,26,28);4-5,8,11,16H,6H2,1-3H3;4-7H,1-3H3;1-4H;5H2,1-3H3/t20?,21-,22-,37?;14-,15-;14?,16-,17-;;;;/m111..../s1.

What are the key properties of N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide?

N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide has a molecular weight of 2268.91 g/mol, XLogP of 18.27, 27 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-1-[4-[6-(1-amino-2-cyanoethyl)-3-pyridinyl]phenyl]-3-fluoro-1-hydroxypropan-2-yl]-2,2-difluoroacetamide;5-bromopyridine-2-carbaldehyde;N-[1-(5-bromo-2-pyridinyl)-2-cyanoethyl]-2-methylpropane-2-sulfinamide;N-[(5-bromo-2-pyridinyl)methylidene]-2-methylpropane-2-sulfinamide;N-[2-cyano-1-[5-[4-[(4S,5R)-3-(2,2-difluoroacetyl)-4-(fluoromethyl)-2,2-dimethyl-1,3-oxazolidin-5-yl]phenyl]-2-pyridinyl]ethyl]-2-methylpropane-2-sulfinamide;2,2-difluoro-1-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazolidin-3-yl]ethanone;2-methylpropane-2-sulfinamide is sourced from PubChem (CID 157171387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).