(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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one

C117H103ClF16N15O9S2+ — CID 159535706

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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one (PubChem CID 159535706) has the molecular formula C117H103ClF16N15O9S2+ and a molecular weight of 2266.76 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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one
• PubChem CID: 159535706
• Molecular Formula: C117H103ClF16N15O9S2+
• Molecular Weight: 2266.76 g/mol
• Exact Mass: 2264.69
• 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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-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)c2n(C)nc(CS(C)(=O)=O)[n+]12.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/C40H39F6N6O3S.C39H34ClF3N4O4S.C38H30F7N5O2/c1-21-7-9-29(38-50(5)48-32(52(21)38)20-56(6,54)55)28-10-8-26(11-12-39(2,3)4)47-34(28)23(13-22-14-24(41)17-25(42)15-22)16-27(53)19-51-36-33(35(49-51)37(43)44)30-18-31(30)40(36,45)46;1-39(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;1-36(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/h7-10,14-15,17,23,30-31,37H,13,16,18-20H2,1-6H3;5-10,14-15,18-20,23,44,49H,13,16-17,21H2,1-4H3;3-7,9,11,13-14,16,20,29-30,52H,12,15,17-18H2,1-2H3,(H2,46,47)/q+1;;/t23-,30+,31-;23-;20-,29+,30-/m111/s1
• InChIKey: WQKNDIBHWQJHHQ-APWKKZCCSA-N
• XLogP: 22.15
• TPSA: 328.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 29
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2266.76
LogP ≤ 5	22.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one (CID 159535706) 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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-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)c2n(C)nc(CS(C)(=O)=O)[n+]12.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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one?

The InChIKey is WQKNDIBHWQJHHQ-APWKKZCCSA-N. The full InChI is InChI=1S/C40H39F6N6O3S.C39H34ClF3N4O4S.C38H30F7N5O2/c1-21-7-9-29(38-50(5)48-32(52(21)38)20-56(6,54)55)28-10-8-26(11-12-39(2,3)4)47-34(28)23(13-22-14-24(41)17-25(42)15-22)16-27(53)19-51-36-33(35(49-51)37(43)44)30-18-31(30)40(36,45)46;1-39(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;1-36(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/h7-10,14-15,17,23,30-31,37H,13,16,18-20H2,1-6H3;5-10,14-15,18-20,23,44,49H,13,16-17,21H2,1-4H3;3-7,9,11,13-14,16,20,29-30,52H,12,15,17-18H2,1-2H3,(H2,46,47)/q+1;;/t23-,30+,31-;23-;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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 2266.76 g/mol, XLogP of 22.15, 29 rotatable bonds, 4 hydrogen bond donors, and 22 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-[1,5-dimethyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 159535706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).