(4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one

C90H75BBr2F14N10O9 — CID 161273250

About (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one

(4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one (PubChem CID 161273250) has the molecular formula C90H75BBr2F14N10O9 and a molecular weight of 1877.24 g/mol. Its IUPAC name is (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one
• PubChem CID: 161273250
• Molecular Formula: C90H75BBr2F14N10O9
• Molecular Weight: 1877.24 g/mol
• Exact Mass: 1874.40
• IUPAC Name: (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one
• SMILES: CC(C)(O)C#Cc1ccc(-c2cccc3c(=O)[nH]ccc23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ncc(Br)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2cccc3c(=O)[nH]ccc23)OC1(C)C.O=c1[nH]ccc2c(Br)cccc12
• InChI: InChI=1S/C38H29F7N4O3.C28H22BrF7N4O2.C15H18BNO3.C9H6BrNO/c1-36(2,52)10-8-23-6-7-27(25-4-3-5-28-26(25)9-11-46-35(28)51)32(47-23)20(12-19-13-21(39)16-22(40)14-19)15-24(50)18-49-34-31(33(48-49)38(43,44)45)29-17-30(29)37(34,41)42;1-26(2,42)4-3-21-37-11-20(29)23(38-21)14(5-13-6-15(30)9-16(31)7-13)8-17(41)12-40-25-22(24(39-40)28(34,35)36)18-10-19(18)27(25,32)33;1-14(2)15(3,4)20-16(19-14)12-7-5-6-11-10(12)8-9-17-13(11)18;10-8-3-1-2-7-6(8)4-5-11-9(7)12/h3-7,9,11,13-14,16,20,29-30,52H,12,15,17-18H2,1-2H3,(H,46,51);6-7,9,11,14,18-19,42H,5,8,10,12H2,1-2H3;5-9H,1-4H3,(H,17,18);1-5H,(H,11,12)/t20-,29+,30-;14-,18+,19-;;/m11../s1
• InChIKey: VECHHFSQWAPRCT-BEIUPLSLSA-N
• XLogP: 17.57
• TPSA: 265.95 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1877.24
LogP ≤ 5	17.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one?

The IUPAC name of (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one (CID 161273250) is (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one.

What is the SMILES notation for (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one?

The canonical SMILES for (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one is CC(C)(O)C#Cc1ccc(-c2cccc3c(=O)[nH]ccc23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC(C)(O)C#Cc1ncc(Br)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.CC1(C)OB(c2cccc3c(=O)[nH]ccc23)OC1(C)C.O=c1[nH]ccc2c(Br)cccc12.

What is the InChIKey of (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one?

The InChIKey is VECHHFSQWAPRCT-BEIUPLSLSA-N. The full InChI is InChI=1S/C38H29F7N4O3.C28H22BrF7N4O2.C15H18BNO3.C9H6BrNO/c1-36(2,52)10-8-23-6-7-27(25-4-3-5-28-26(25)9-11-46-35(28)51)32(47-23)20(12-19-13-21(39)16-22(40)14-19)15-24(50)18-49-34-31(33(48-49)38(43,44)45)29-17-30(29)37(34,41)42;1-26(2,42)4-3-21-37-11-20(29)23(38-21)14(5-13-6-15(30)9-16(31)7-13)8-17(41)12-40-25-22(24(39-40)28(34,35)36)18-10-19(18)27(25,32)33;1-14(2)15(3,4)20-16(19-14)12-7-5-6-11-10(12)8-9-17-13(11)18;10-8-3-1-2-7-6(8)4-5-11-9(7)12/h3-7,9,11,13-14,16,20,29-30,52H,12,15,17-18H2,1-2H3,(H,46,51);6-7,9,11,14,18-19,42H,5,8,10,12H2,1-2H3;5-9H,1-4H3,(H,17,18);1-5H,(H,11,12)/t20-,29+,30-;14-,18+,19-;;/m11../s1.

What are the key properties of (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one?

(4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one has a molecular weight of 1877.24 g/mol, XLogP of 17.57, 16 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[5-bromo-2-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;5-bromo-2H-isoquinolin-1-one;5-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2H-isoquinolin-1-one;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-isoquinolin-1-one is sourced from PubChem (CID 161273250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).