(4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

C₁₀₁H₈₂BBr₄F₂₄N₁₃O₉ — CID 161051516

About (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

(4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (PubChem CID 161051516) has the molecular formula C₁₀₁H₈₂BBr₄F₂₄N₁₃O₉ and a molecular weight of 2408.23 g/mol. Its IUPAC name is (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 161051516
• Molecular Formula: C₁₀₁H₈₂BBr₄F₂₄N₁₃O₉
• Molecular Weight: 2408.23 g/mol
• Exact Mass: 2403.28
• IUPAC Name: (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• SMILES: CC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(Br)cc1Br.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(-c2ccc3c(c2)C(=O)NC3)cc1-c1ccc2c(c1)C(=O)NC2)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(Br)cc1Br)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
• InChI: InChI=1S/C40H29F8N5O3.C24H17Br2F8N3O.C14H18BNO3.C13H10Br2F2N2.C10H8F6N2O2/c41-26-8-19(9-27(42)14-26)7-24(10-28(54)18-53-35-32(34(52-53)36(43)44)39(45,46)5-6-40(35,47)48)33-29(21-2-4-23-16-51-38(56)31(23)12-21)13-25(17-49-33)20-1-3-22-15-50-37(55)30(22)11-20;25-13-7-17(26)19(35-9-13)12(3-11-4-14(27)8-15(28)5-11)6-16(38)10-37-21-18(20(36-37)22(29)30)23(31,32)1-2-24(21,33)34;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10;14-8-4-11(15)13(19-6-8)12(18)3-7-1-9(16)5-10(17)2-7;11-8(12)6-5-7(18(17-6)3-4(19)20)10(15,16)2-1-9(5,13)14/h1-4,8-9,11-14,17,24,36H,5-7,10,15-16,18H2,(H,50,55)(H,51,56);4-5,7-9,12,22H,1-3,6,10H2;5-7H,8H2,1-4H3,(H,16,17);1-2,4-6,12H,3,18H2;8H,1-3H2,(H,19,20)/t24-;12-;;12-;/m11.0./s1
• InChIKey: UCEVKWFMUQKZBO-KWIIMVGWSA-N
• XLogP: 24.50
• TPSA: 295.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2408.23
LogP ≤ 5	24.50
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (CID 161051516) is (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one.

What is the SMILES notation for (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one is CC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.N[C@@H](Cc1cc(F)cc(F)c1)c1ncc(Br)cc1Br.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(-c2ccc3c(c2)C(=O)NC3)cc1-c1ccc2c(c1)C(=O)NC2)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(Br)cc1Br)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.O=C(O)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.

What is the InChIKey of (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is UCEVKWFMUQKZBO-KWIIMVGWSA-N. The full InChI is InChI=1S/C40H29F8N5O3.C24H17Br2F8N3O.C14H18BNO3.C13H10Br2F2N2.C10H8F6N2O2/c41-26-8-19(9-27(42)14-26)7-24(10-28(54)18-53-35-32(34(52-53)36(43)44)39(45,46)5-6-40(35,47)48)33-29(21-2-4-23-16-51-38(56)31(23)12-21)13-25(17-49-33)20-1-3-22-15-50-37(55)30(22)11-20;25-13-7-17(26)19(35-9-13)12(3-11-4-14(27)8-15(28)5-11)6-16(38)10-37-21-18(20(36-37)22(29)30)23(31,32)1-2-24(21,33)34;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10;14-8-4-11(15)13(19-6-8)12(18)3-7-1-9(16)5-10(17)2-7;11-8(12)6-5-7(18(17-6)3-4(19)20)10(15,16)2-1-9(5,13)14/h1-4,8-9,11-14,17,24,36H,5-7,10,15-16,18H2,(H,50,55)(H,51,56);4-5,7-9,12,22H,1-3,6,10H2;5-7H,8H2,1-4H3,(H,16,17);1-2,4-6,12H,3,18H2;8H,1-3H2,(H,19,20)/t24-;12-;;12-;/m11.0./s1.

What are the key properties of (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

(4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 2408.23 g/mol, XLogP of 24.50, 25 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(3,5-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(1S)-1-(3,5-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethanamine;2-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]acetic acid;6-[6-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-5-(3-oxo-1,2-dihydroisoindol-5-yl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 161051516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 161051516 — identifiers, structure, computed properties (public domain)

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