(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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one

C118H108ClF16N16O10S2+ — CID 161131645

About (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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one (PubChem CID 161131645) has the molecular formula C118H108ClF16N16O10S2+ and a molecular weight of 2313.82 g/mol. Its IUPAC name is (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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one
• PubChem CID: 161131645
• Molecular Formula: C118H108ClF16N16O10S2+
• Molecular Weight: 2313.82 g/mol
• Exact Mass: 2311.73
• IUPAC Name: (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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one
• SMILES: COc1ccc2[nH]cc(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c2n1.Cn1nc(CCC(F)F)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)[n+]2cccc(-c3ccc(C#CC(C)(C)C)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c12
• InChI: InChI=1S/C40H35F8N5O2.C39H36ClF2N5O5S.C39H37F6N6O3S/c1-39(2,55)12-11-24-7-8-26(27-5-4-6-28-31(9-10-32(43)44)50-52(3)36(27)28)34(49-24)21(13-20-14-22(41)17-23(42)15-20)16-25(54)19-53-37-33(35(51-53)38(45)46)29-18-30(29)40(37,47)48;1-39(2,49)13-12-27-6-7-29(30-8-9-31(40)35-33(21-53(5,50)51)46-47(3)38(30)35)36(44-27)23(14-22-15-25(41)19-26(42)16-22)17-28(48)18-24-20-43-32-10-11-34(52-4)45-37(24)32;1-38(2,3)11-10-25-8-9-27(28-7-6-12-50-31(20-55(5,53)54)47-49(4)37(28)50)33(46-25)22(13-21-14-23(40)17-24(41)15-21)16-26(52)19-51-35-32(34(48-51)36(42)43)29-18-30(29)39(35,44)45/h4-8,14-15,17,21,29-30,32,38,55H,9-10,13,16,18-19H2,1-3H3;6-11,15-16,19-20,23,43,49H,14,17-18,21H2,1-5H3;6-9,12,14-15,17,22,29-30,36H,13,16,18-20H2,1-5H3/q;;+1/t21-,29+,30-;23-;22-,29+,30-/m111/s1
• InChIKey: BICAEBCSNDGYGJ-TXRPWGEFSA-N
• XLogP: 21.98
• TPSA: 329.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 34
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2313.82
LogP ≤ 5	21.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one (CID 161131645) is (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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one is COc1ccc2[nH]cc(CC(=O)C[C@@H](Cc3cc(F)cc(F)c3)c3nc(C#CC(C)(C)O)ccc3-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c2n1.Cn1nc(CCC(F)F)c2cccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.Cn1nc(CS(C)(=O)=O)[n+]2cccc(-c3ccc(C#CC(C)(C)C)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c12.

What is the InChIKey of (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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one?

The InChIKey is BICAEBCSNDGYGJ-TXRPWGEFSA-N. The full InChI is InChI=1S/C40H35F8N5O2.C39H36ClF2N5O5S.C39H37F6N6O3S/c1-39(2,55)12-11-24-7-8-26(27-5-4-6-28-31(9-10-32(43)44)50-52(3)36(27)28)34(49-24)21(13-20-14-22(41)17-23(42)15-20)16-25(54)19-53-37-33(35(51-53)38(45)46)29-18-30(29)40(37,47)48;1-39(2,49)13-12-27-6-7-29(30-8-9-31(40)35-33(21-53(5,50)51)46-47(3)38(30)35)36(44-27)23(14-22-15-25(41)19-26(42)16-22)17-28(48)18-24-20-43-32-10-11-34(52-4)45-37(24)32;1-38(2,3)11-10-25-8-9-27(28-7-6-12-50-31(20-55(5,53)54)47-49(4)37(28)50)33(46-25)22(13-21-14-23(40)17-24(41)15-21)16-26(52)19-51-35-32(34(48-51)36(42)43)29-18-30(29)39(35,44)45/h4-8,14-15,17,21,29-30,32,38,55H,9-10,13,16,18-19H2,1-3H3;6-11,15-16,19-20,23,43,49H,14,17-18,21H2,1-5H3;6-9,12,14-15,17,22,29-30,36H,13,16,18-20H2,1-5H3/q;;+1/t21-,29+,30-;23-;22-,29+,30-/m111/s1.

What are the key properties of (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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 2313.82 g/mol, XLogP of 21.98, 34 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (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-methoxy-1H-pyrrolo[3,2-b]pyridin-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-[3-[3-(3,3-difluoropropyl)-1-methylindazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]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-methyl-3-(methylsulfonylmethyl)-[1,2,4]triazolo[4,3-a]pyridin-4-ium-8-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 161131645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).