(4R)-4-[3-bromo-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

C80H68BBrF16N8O6 — CID 160859274

About (4R)-4-[3-bromo-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one

(4R)-4-[3-bromo-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (PubChem CID 160859274) has the molecular formula C80H68BBrF16N8O6 and a molecular weight of 1632.16 g/mol. Its IUPAC name is (4R)-4-[3-bromo-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;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-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one
• PubChem CID: 160859274
• Molecular Formula: C80H68BBrF16N8O6
• Molecular Weight: 1632.16 g/mol
• Exact Mass: 1630.43
• IUPAC Name: (4R)-4-[3-bromo-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;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.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(C#CC2CC2)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(C#CC2CC2)cc1Br)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F
• InChI: InChI=1S/C37H28F8N4O2.C29H22BrF8N3O.C14H18BNO3/c38-25-10-21(11-26(39)15-25)9-24(13-27(50)18-49-33-30(32(48-49)34(40)41)36(42,43)7-8-37(33,44)45)31-28(12-20(16-46-31)4-3-19-1-2-19)22-5-6-23-17-47-35(51)29(23)14-22;30-22-10-16(4-3-15-1-2-15)13-39-24(22)18(7-17-8-19(31)12-20(32)9-17)11-21(42)14-41-26-23(25(40-41)27(33)34)28(35,36)5-6-29(26,37)38;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h5-6,10-12,14-16,19,24,34H,1-2,7-9,13,17-18H2,(H,47,51);8-10,12-13,15,18,27H,1-2,5-7,11,14H2;5-7H,8H2,1-4H3,(H,16,17)/t24-;18-;/m11./s1
• InChIKey: SKGPGPXJPQOPPB-VZZPLOIJSA-N
• XLogP: 17.34
• TPSA: 172.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1632.16
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'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-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;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-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one (CID 160859274) is (4R)-4-[3-bromo-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;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-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;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-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;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.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncc(C#CC2CC2)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(C#CC2CC2)cc1Br)Cn1nc(C(F)F)c2c1C(F)(F)CCC2(F)F.

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

The InChIKey is SKGPGPXJPQOPPB-VZZPLOIJSA-N. The full InChI is InChI=1S/C37H28F8N4O2.C29H22BrF8N3O.C14H18BNO3/c38-25-10-21(11-26(39)15-25)9-24(13-27(50)18-49-33-30(32(48-49)34(40)41)36(42,43)7-8-37(33,44)45)31-28(12-20(16-46-31)4-3-19-1-2-19)22-5-6-23-17-47-35(51)29(23)14-22;30-22-10-16(4-3-15-1-2-15)13-39-24(22)18(7-17-8-19(31)12-20(32)9-17)11-21(42)14-41-26-23(25(40-41)27(33)34)28(35,36)5-6-29(26,37)38;1-13(2)14(3,4)19-15(18-13)10-6-5-9-8-16-12(17)11(9)7-10/h5-6,10-12,14-16,19,24,34H,1-2,7-9,13,17-18H2,(H,47,51);8-10,12-13,15,18,27H,1-2,5-7,11,14H2;5-7H,8H2,1-4H3,(H,16,17)/t24-;18-;/m11./s1.

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

(4R)-4-[3-bromo-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 1632.16 g/mol, XLogP of 17.34, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-bromo-5-(2-cyclopropylethynyl)-2-pyridinyl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;6-[5-(2-cyclopropylethynyl)-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;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 160859274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).