5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C₁₃₃H₁₂₉B₂Br₂F₂₀N₉O₁₅ — CID 159923824

About 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159923824) has the molecular formula C₁₃₃H₁₂₉B₂Br₂F₂₀N₉O₁₅ and a molecular weight of 2654.93 g/mol. Its IUPAC name is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159923824
• Molecular Formula: C₁₃₃H₁₂₉B₂Br₂F₂₀N₉O₁₅
• Molecular Weight: 2654.93 g/mol
• Exact Mass: 2651.78
• IUPAC Name: 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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)CC(=O)C2.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)CC(=O)C2.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C1Cc2ccc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)cc2C1.O=C1Cc2ccc(Br)cc2C1
• InChI: InChI=1S/C33H25F8N3O2.C28H27F2NO3.C22H18F2N2O.C19H20BrF2NO2.C12H24B2O4.C10H8F6N2O2.C9H7BrO/c34-22-9-17(10-23(35)15-22)8-21(28-26(2-1-7-42-28)19-4-3-18-12-24(45)13-20(18)11-19)14-25(46)16-44-30-27(29(43-44)31(36)37)32(38,39)5-6-33(30,40)41;1-28(2,3)34-26(33)15-21(9-17-10-22(29)16-23(30)11-17)27-25(5-4-8-31-27)19-7-6-18-13-24(32)14-20(18)12-19;23-17-6-13(7-18(24)12-17)8-21(25)22-20(2-1-5-26-22)15-4-3-14-10-19(27)11-16(14)9-15;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;10-8-2-1-6-4-9(11)5-7(6)3-8/h1-4,7,9-11,15,21,31H,5-6,8,12-14,16H2;4-8,10-12,16,21H,9,13-15H2,1-3H3;1-7,9,12,21H,8,10-11,25H2;4-6,8-9,11,13H,7,10H2,1-3H3;1-8H3;8H,1-3H2,(H,19,20);1-3H,4-5H2/t3*21-;13-;;;/m1101.../s1
• InChIKey: NYTGYQLJKCQKNS-QULOCAAKSA-N
• XLogP: 29.91
• TPSA: 325.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2654.93
LogP ≤ 5	29.91
H-Bond Donors ≤ 5	2
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]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159923824) is 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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)CC(=O)C2.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)CC(=O)C2.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C1Cc2ccc(-c3cccnc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)cc2C1.O=C1Cc2ccc(Br)cc2C1.

What is the InChIKey of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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 NYTGYQLJKCQKNS-QULOCAAKSA-N. The full InChI is InChI=1S/C33H25F8N3O2.C28H27F2NO3.C22H18F2N2O.C19H20BrF2NO2.C12H24B2O4.C10H8F6N2O2.C9H7BrO/c34-22-9-17(10-23(35)15-22)8-21(28-26(2-1-7-42-28)19-4-3-18-12-24(45)13-20(18)11-19)14-25(46)16-44-30-27(29(43-44)31(36)37)32(38,39)5-6-33(30,40)41;1-28(2,3)34-26(33)15-21(9-17-10-22(29)16-23(30)11-17)27-25(5-4-8-31-27)19-7-6-18-13-24(32)14-20(18)12-19;23-17-6-13(7-18(24)12-17)8-21(25)22-20(2-1-5-26-22)15-4-3-14-10-19(27)11-16(14)9-15;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;10-8-2-1-6-4-9(11)5-7(6)3-8/h1-4,7,9-11,15,21,31H,5-6,8,12-14,16H2;4-8,10-12,16,21H,9,13-15H2,1-3H3;1-7,9,12,21H,8,10-11,25H2;4-6,8-9,11,13H,7,10H2,1-3H3;1-8H3;8H,1-3H2,(H,19,20);1-3H,4-5H2/t3*21-;13-;;;/m1101.../s1.

What are the key properties of 5-[2-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-3-pyridinyl]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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 2654.93 g/mol, XLogP of 29.91, 28 rotatable bonds, 2 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]-1,3-dihydroinden-2-one;5-bromo-1,3-dihydroinden-2-one;tert-butyl (3R)-3-(3-bromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-4-(3,5-difluorophenyl)-3-[3-(2-oxo-1,3-dihydroinden-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]-1,3-dihydroinden-2-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 159923824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159923824 — identifiers, structure, computed properties (public domain)

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