(4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one

C116H100ClF16N15O9S2 — CID 158657659

About (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one

(4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one (PubChem CID 158657659) has the molecular formula C116H100ClF16N15O9S2 and a molecular weight of 2251.73 g/mol. Its IUPAC name is (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

• Compound Name: (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one
• PubChem CID: 158657659
• Molecular Formula: C116H100ClF16N15O9S2
• Molecular Weight: 2251.73 g/mol
• Exact Mass: 2249.67
• IUPAC Name: (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one
• SMILES: CC(C)(O)C#Cc1ccc(-c2cccc3c(N)nccc23)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.Cc1ccc(-c2ccc(C#CC(C)(C)C)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2nnc(CS(C)(=O)=O)n12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cc3c[nH]c4ccc(F)cc34)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C39H34ClF3N4O4S.C39H36F6N6O3S.C38H30F7N5O2/c1-39(2,49)12-11-28-6-7-30(31-8-9-33(40)36-35(21-52(4,50)51)46-47(3)38(31)36)37(45-28)23(13-22-14-26(42)18-27(43)15-22)16-29(48)17-24-20-44-34-10-5-25(41)19-32(24)34;1-20-6-8-28(37-48-47-31(51(20)37)19-55(5,53)54)27-9-7-25(10-11-38(2,3)4)46-33(27)22(12-21-13-23(40)16-24(41)14-21)15-26(52)18-50-35-32(34(49-50)36(42)43)29-17-30(29)39(35,44)45;1-36(2,52)10-8-23-6-7-27(25-4-3-5-28-26(25)9-11-47-35(28)46)32(48-23)20(12-19-13-21(39)16-22(40)14-19)15-24(51)18-50-34-31(33(49-50)38(43,44)45)29-17-30(29)37(34,41)42/h5-10,14-15,18-20,23,44,49H,13,16-17,21H2,1-4H3;6-9,13-14,16,22,29-30,36H,12,15,17-19H2,1-5H3;3-7,9,11,13-14,16,20,29-30,52H,12,15,17-18H2,1-2H3,(H2,46,47)/t23-;22-,29+,30-;20-,29+,30-/m111/s1
• InChIKey: ICIQCBZARCYZOA-HWDVPVRUSA-N
• XLogP: 22.72
• TPSA: 336.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2251.73
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one?

The IUPAC name of (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one (CID 158657659) is (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one.

What is the SMILES notation for (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one?

The canonical SMILES for (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one is CC(C)(O)C#Cc1ccc(-c2cccc3c(N)nccc23)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.Cc1ccc(-c2ccc(C#CC(C)(C)C)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2nnc(CS(C)(=O)=O)n12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cc3c[nH]c4ccc(F)cc34)Cc3cc(F)cc(F)c3)c21.

What is the InChIKey of (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one?

The InChIKey is ICIQCBZARCYZOA-HWDVPVRUSA-N. The full InChI is InChI=1S/C39H34ClF3N4O4S.C39H36F6N6O3S.C38H30F7N5O2/c1-39(2,49)12-11-28-6-7-30(31-8-9-33(40)36-35(21-52(4,50)51)46-47(3)38(31)36)37(45-28)23(13-22-14-26(42)18-27(43)15-22)16-29(48)17-24-20-44-34-10-5-25(41)19-32(24)34;1-20-6-8-28(37-48-47-31(51(20)37)19-55(5,53)54)27-9-7-25(10-11-38(2,3)4)46-33(27)22(12-21-13-23(40)16-24(41)14-21)15-26(52)18-50-35-32(34(49-50)36(42)43)29-17-30(29)39(35,44)45;1-36(2,52)10-8-23-6-7-27(25-4-3-5-28-26(25)9-11-47-35(28)46)32(48-23)20(12-19-13-21(39)16-22(40)14-19)15-24(51)18-50-34-31(33(49-50)38(43,44)45)29-17-30(29)37(34,41)42/h5-10,14-15,18-20,23,44,49H,13,16-17,21H2,1-4H3;6-9,13-14,16,22,29-30,36H,12,15,17-19H2,1-5H3;3-7,9,11,13-14,16,20,29-30,52H,12,15,17-18H2,1-2H3,(H2,46,47)/t23-;22-,29+,30-;20-,29+,30-/m111/s1.

What are the key properties of (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one?

(4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 2251.73 g/mol, XLogP of 22.72, 29 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[3-(1-aminoisoquinolin-5-yl)-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-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;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;(4R)-1-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-5-(3,5-difluorophenyl)-4-[6-(3,3-dimethylbut-1-ynyl)-3-[5-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 158657659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).