5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C129H125B2Br2F20N13O15 — CID 160961768

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160961768) has the molecular formula C129H125B2Br2F20N13O15 and a molecular weight of 2658.89 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160961768
• Molecular Formula: C129H125B2Br2F20N13O15
• Molecular Weight: 2658.89 g/mol
• Exact Mass: 2655.77
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CNC2=O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CNC2=O.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CNC2=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C1NCc2cc(Br)ccc21
• InChI: InChI=1S/C32H24F8N4O2.C27H26F2N2O3.C21H17F2N3O.C19H20BrF2NO2.C12H24B2O4.C10H8F6N2O2.C8H6BrNO/c33-20-9-16(10-21(34)13-20)8-18(26-23(2-1-7-41-26)17-3-4-24-19(11-17)14-42-30(24)46)12-22(45)15-44-28-25(27(43-44)29(35)36)31(37,38)5-6-32(28,39)40;1-27(2,3)34-24(32)13-18(9-16-10-20(28)14-21(29)11-16)25-22(5-4-8-30-25)17-6-7-23-19(12-17)15-31-26(23)33;22-15-6-12(7-16(23)10-15)8-19(24)20-17(2-1-5-25-20)13-3-4-18-14(9-13)11-26-21(18)27;1-19(2,3)25-17(24)10-13(18-16(20)5-4-6-23-18)7-12-8-14(21)11-15(22)9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8(12)6-5-7(18(17-6)3-4(19)20)10(15,16)2-1-9(5,13)14;9-6-1-2-7-5(3-6)4-10-8(7)11/h1-4,7,9-11,13,18,29H,5-6,8,12,14-15H2,(H,42,46);4-8,10-12,14,18H,9,13,15H2,1-3H3,(H,31,33);1-7,9-10,19H,8,11,24H2,(H,26,27);4-6,8-9,11,13H,7,10H2,1-3H3;1-8H3;8H,1-3H2,(H,19,20);1-3H,4H2,(H,10,11)/t2*18-;19-;13-;;;/m1101.../s1
• InChIKey: SXCFURCYYYIMEP-RSRXGZOESA-N
• XLogP: 28.21
• TPSA: 373.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2658.89
LogP ≤ 5	28.21
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160961768) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CNC2=O.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1Br.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CNC2=O.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2c(c1)CNC2=O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C1NCc2cc(Br)ccc21.

What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is SXCFURCYYYIMEP-RSRXGZOESA-N. The full InChI is InChI=1S/C32H24F8N4O2.C27H26F2N2O3.C21H17F2N3O.C19H20BrF2NO2.C12H24B2O4.C10H8F6N2O2.C8H6BrNO/c33-20-9-16(10-21(34)13-20)8-18(26-23(2-1-7-41-26)17-3-4-24-19(11-17)14-42-30(24)46)12-22(45)15-44-28-25(27(43-44)29(35)36)31(37,38)5-6-32(28,39)40;1-27(2,3)34-24(32)13-18(9-16-10-20(28)14-21(29)11-16)25-22(5-4-8-30-25)17-6-7-23-19(12-17)15-31-26(23)33;22-15-6-12(7-16(23)10-15)8-19(24)20-17(2-1-5-25-20)13-3-4-18-14(9-13)11-26-21(18)27;1-19(2,3)25-17(24)10-13(18-16(20)5-4-6-23-18)7-12-8-14(21)11-15(22)9-12;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-8(12)6-5-7(18(17-6)3-4(19)20)10(15,16)2-1-9(5,13)14;9-6-1-2-7-5(3-6)4-10-8(7)11/h1-4,7,9-11,13,18,29H,5-6,8,12,14-15H2,(H,42,46);4-8,10-12,14,18H,9,13,15H2,1-3H3,(H,31,33);1-7,9-10,19H,8,11,24H2,(H,26,27);4-6,8-9,11,13H,7,10H2,1-3H3;1-8H3;8H,1-3H2,(H,19,20);1-3H,4H2,(H,10,11)/t2*18-;19-;13-;;;/m1101.../s1.

What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2658.89 g/mol, XLogP of 28.21, 28 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;5-bromo-2,3-dihydroisoindol-1-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(1-oxo-2,3-dihydroisoindol-5-yl)-2-pyridinyl]butanoate;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;5-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2,3-dihydroisoindol-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160961768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).