(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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one

C157H137ClF23N19O14S3 — CID 160873621

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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (PubChem CID 160873621) has the molecular formula C157H137ClF23N19O14S3 and a molecular weight of 3082.55 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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one
• PubChem CID: 160873621
• Molecular Formula: C157H137ClF23N19O14S3
• Molecular Weight: 3082.55 g/mol
• Exact Mass: 3079.91
• 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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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.CC1=C(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c2cc(O)ccc2C1.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(F)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
• InChI: InChI=1S/C41H38ClF2N3O5S.C39H33F8N5O4S.C39H36F6N6O3S.C38H30F7N5O2/c1-23-14-25-6-8-30(48)20-35(25)34(23)21-31(49)18-26(15-24-16-27(43)19-28(44)17-24)39-32(9-7-29(45-39)12-13-41(2,3)50)33-10-11-36(42)38-37(22-53(5,51)52)46-47(4)40(33)38;1-37(2,54)10-9-23-5-6-25(26-7-8-29(42)32-30(18-57(4,55)56)49-51(3)34(26)32)33(48-23)20(11-19-12-21(40)15-22(41)13-19)14-24(53)17-52-36-31(35(50-52)39(45,46)47)27-16-28(27)38(36,43)44;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/h6-11,16-17,19-20,26,48,50H,14-15,18,21-22H2,1-5H3;5-8,12-13,15,20,27-28,54H,11,14,16-18H2,1-4H3;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)/t26-;20-,27+,28-;22-,29+,30-;20-,29+,30-/m1111/s1
• InChIKey: SMBYXXGFLBFPMY-IGNWGMGRSA-N
• XLogP: 30.11
• TPSA: 461.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 39
• Heavy Atoms: 217
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3082.55
LogP ≤ 5	30.11
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one (CID 160873621) 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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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.CC1=C(CC(=O)C[C@@H](Cc2cc(F)cc(F)c2)c2nc(C#CC(C)(C)O)ccc2-c2ccc(Cl)c3c(CS(C)(=O)=O)nn(C)c23)c2cc(O)ccc2C1.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(F)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one?

The InChIKey is SMBYXXGFLBFPMY-IGNWGMGRSA-N. The full InChI is InChI=1S/C41H38ClF2N3O5S.C39H33F8N5O4S.C39H36F6N6O3S.C38H30F7N5O2/c1-23-14-25-6-8-30(48)20-35(25)34(23)21-31(49)18-26(15-24-16-27(43)19-28(44)17-24)39-32(9-7-29(45-39)12-13-41(2,3)50)33-10-11-36(42)38-37(22-53(5,51)52)46-47(4)40(33)38;1-37(2,54)10-9-23-5-6-25(26-7-8-29(42)32-30(18-57(4,55)56)49-51(3)34(26)32)33(48-23)20(11-19-12-21(40)15-22(41)13-19)14-24(53)17-52-36-31(35(50-52)39(45,46)47)27-16-28(27)38(36,43)44;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/h6-11,16-17,19-20,26,48,50H,14-15,18,21-22H2,1-5H3;5-8,12-13,15,20,27-28,54H,11,14,16-18H2,1-4H3;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)/t26-;20-,27+,28-;22-,29+,30-;20-,29+,30-/m1111/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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one has a molecular weight of 3082.55 g/mol, XLogP of 30.11, 39 rotatable bonds, 5 hydrogen bond donors, and 33 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-(6-hydroxy-2-methyl-3H-inden-1-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)-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]-4-[3-[4-fluoro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 160873621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).