(4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

C109H97BBr3F24N11O10 — CID 158278801

About (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

(4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (PubChem CID 158278801) has the molecular formula C109H97BBr3F24N11O10 and a molecular weight of 2427.52 g/mol. Its IUPAC name is (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

• Compound Name: (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 158278801
• Molecular Formula: C109H97BBr3F24N11O10
• Molecular Weight: 2427.52 g/mol
• Exact Mass: 2423.47
• IUPAC Name: (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• SMILES: C#CC(C)(C)O.CC(C)(O)C#Cc1ccc(-c2ccc3c(c2)C(=O)NC3)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
• InChI: InChI=1S/C37H30F8N4O3.C29H24BrF8N3O2.C24H17Br2F8N3O.C14H18BNO3.C5H8O/c1-35(2,52)8-7-25-5-6-27(20-3-4-21-17-46-34(51)28(21)15-20)30(47-25)22(11-19-12-23(38)16-24(39)13-19)14-26(50)18-49-32-29(31(48-49)33(40)41)36(42,43)9-10-37(32,44)45;1-27(2,43)6-5-19-3-4-21(30)23(39-19)16(9-15-10-17(31)13-18(32)11-15)12-20(42)14-41-25-22(24(40-41)26(33)34)28(35,36)7-8-29(25,37)38;25-16-1-2-17(26)35-19(16)12(5-11-6-13(27)9-14(28)7-11)8-15(38)10-37-21-18(20(36-37)22(29)30)23(31,32)3-4-24(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;1-4-5(2,3)6/h3-6,12-13,15-16,22,33,52H,9-11,14,17-18H2,1-2H3,(H,46,51);3-4,10-11,13,16,26,43H,7-9,12,14H2,1-2H3;1-2,6-7,9,12,22H,3-5,8,10H2;5-7H,8H2,1-4H3,(H,16,17);1,6H,2-3H3/t22-;16-;12-;;/m111../s1
• InChIKey: GJYJIRKVRXTHHE-BHUUSGHFSA-N
• XLogP: 24.43
• TPSA: 280.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2427.52
LogP ≤ 5	24.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The IUPAC name of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (CID 158278801) is (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;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-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The canonical SMILES for (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one is C#CC(C)(C)O.CC(C)(O)C#Cc1ccc(-c2ccc3c(c2)C(=O)NC3)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ccc(Br)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2ccc3c(c2)C(=O)NC3)OC1(C)C.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.

What is the InChIKey of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

The InChIKey is GJYJIRKVRXTHHE-BHUUSGHFSA-N. The full InChI is InChI=1S/C37H30F8N4O3.C29H24BrF8N3O2.C24H17Br2F8N3O.C14H18BNO3.C5H8O/c1-35(2,52)8-7-25-5-6-27(20-3-4-21-17-46-34(51)28(21)15-20)30(47-25)22(11-19-12-23(38)16-24(39)13-19)14-26(50)18-49-32-29(31(48-49)33(40)41)36(42,43)9-10-37(32,44)45;1-27(2,43)6-5-19-3-4-21(30)23(39-19)16(9-15-10-17(31)13-18(32)11-15)12-20(42)14-41-25-22(24(40-41)26(33)34)28(35,36)7-8-29(25,37)38;25-16-1-2-17(26)35-19(16)12(5-11-6-13(27)9-14(28)7-11)8-15(38)10-37-21-18(20(36-37)22(29)30)23(31,32)3-4-24(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;1-4-5(2,3)6/h3-6,12-13,15-16,22,33,52H,9-11,14,17-18H2,1-2H3,(H,46,51);3-4,10-11,13,16,26,43H,7-9,12,14H2,1-2H3;1-2,6-7,9,12,22H,3-5,8,10H2;5-7H,8H2,1-4H3,(H,16,17);1,6H,2-3H3/t22-;16-;12-;;/m111../s1.

What are the key properties of (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one?

(4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 2427.52 g/mol, XLogP of 24.43, 26 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-bromo-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-(3,6-dibromo-2-pyridinyl)-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[2-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;2-methylbut-3-yn-2-ol;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 158278801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).