(4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-3-pyridinyl]-2,3-dihydroisoindol-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

C82H70BBrF16N10O8 — CID 158171432

About (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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 158171432) has the molecular formula C82H70BBrF16N10O8 and a molecular weight of 1718.21 g/mol. Its IUPAC name is (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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: 158171432
• Molecular Formula: C82H70BBrF16N10O8
• Molecular Weight: 1718.21 g/mol
• Exact Mass: 1716.44
• IUPAC Name: (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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.COc1cc(-c2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1.COc1cc(-c2ccc(Br)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1
• InChI: InChI=1S/C38H29F8N5O3.C30H23BrF8N4O2.C14H18BNO3/c1-54-30-15-21(6-9-47-30)29-5-4-27(20-2-3-22-17-48-36(53)28(22)14-20)32(49-29)23(10-19-11-24(39)16-25(40)12-19)13-26(52)18-51-34-31(33(50-51)35(41)42)37(43,44)7-8-38(34,45)46;1-45-23-12-16(4-7-40-23)22-3-2-21(31)25(41-22)17(8-15-9-18(32)13-19(33)10-15)11-20(44)14-43-27-24(26(42-43)28(34)35)29(36,37)5-6-30(27,38)39;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h2-6,9,11-12,14-16,23,35H,7-8,10,13,17-18H2,1H3,(H,48,53);2-4,7,9-10,12-13,17,28H,5-6,8,11,14H2,1H3;5-7H,8H2,1-4H3,(H,16,17)/t23-;17-;/m11./s1
• InChIKey: FXMPZPHWSBTBMP-KOFKYVJCSA-N
• XLogP: 17.96
• TPSA: 216.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 22
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1718.21
LogP ≤ 5	17.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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 158171432) is (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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.COc1cc(-c2ccc(-c3ccc4c(c3)C(=O)NC4)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1.COc1cc(-c2ccc(Br)c([C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)CCC4(F)F)Cc3cc(F)cc(F)c3)n2)ccn1.

What is the InChIKey of (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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 FXMPZPHWSBTBMP-KOFKYVJCSA-N. The full InChI is InChI=1S/C38H29F8N5O3.C30H23BrF8N4O2.C14H18BNO3/c1-54-30-15-21(6-9-47-30)29-5-4-27(20-2-3-22-17-48-36(53)28(22)14-20)32(49-29)23(10-19-11-24(39)16-25(40)12-19)13-26(52)18-51-34-31(33(50-51)35(41)42)37(43,44)7-8-38(34,45)46;1-45-23-12-16(4-7-40-23)22-3-2-21(31)25(41-22)17(8-15-9-18(32)13-19(33)10-15)11-20(44)14-43-27-24(26(42-43)28(34)35)29(36,37)5-6-30(27,38)39;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h2-6,9,11-12,14-16,23,35H,7-8,10,13,17-18H2,1H3,(H,48,53);2-4,7,9-10,12-13,17,28H,5-6,8,11,14H2,1H3;5-7H,8H2,1-4H3,(H,16,17)/t23-;17-;/m11./s1.

What are the key properties of (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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 1718.21 g/mol, XLogP of 17.96, 22 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-bromo-6-(2-methoxy-4-pyridinyl)-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-(2-methoxy-4-pyridinyl)-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 158171432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).