dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate

C88H78Cl3F14K2N11O14S2 — CID 157316634

About dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate

dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate (PubChem CID 157316634) has the molecular formula C88H78Cl3F14K2N11O14S2 and a molecular weight of 2028.32 g/mol. Its IUPAC name is dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate.

Molecular Properties

• Compound Name: dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate
• PubChem CID: 157316634
• Molecular Formula: C88H78Cl3F14K2N11O14S2
• Molecular Weight: 2028.32 g/mol
• Exact Mass: 2025.33
• IUPAC Name: dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate
• SMILES: CC(=O)OCC(=O)Cl.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CCCC4)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.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CCCN4C(=O)CO)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.O=CO[O-].[H-].[K+].[K+]
• InChI: InChI=1S/C42H36ClF7N6O5S.C41H35ClF7N5O3S.C4H5ClO3.CH2O3.2K.H/c1-54-38-29(9-10-32(43)36(38)33(52-54)20-62(2,60)61)28-8-6-25(5-7-26-4-3-11-55(26)34(59)19-57)51-37(28)22(12-21-13-23(44)16-24(45)14-21)15-27(58)18-56-40-35(39(53-56)42(48,49)50)30-17-31(30)41(40,46)47;1-53-37-29(11-12-32(42)35(37)33(51-53)20-58(2,56)57)28-10-9-26(8-7-21-5-3-4-6-21)50-36(28)23(13-22-14-24(43)17-25(44)15-22)16-27(55)19-54-39-34(38(52-54)41(47,48)49)30-18-31(30)40(39,45)46;1-3(6)8-2-4(5)7;2-1-4-3;;;/h6,8-10,13-14,16,22,26,30-31,57H,3-4,11-12,15,17-20H2,1-2H3;9-12,14-15,17,21,23,30-31H,3-6,13,16,18-20H2,1-2H3;2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t22-,26?,30+,31-;23-,30+,31-;;;;;/m11...../s1
• InChIKey: XDETXRGOWYHURY-AILDHVCISA-M
• XLogP: 8.79
• TPSA: 332.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 24
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2028.32
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate?

The IUPAC name of dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate (CID 157316634) is dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate.

What is the SMILES notation for dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate?

The canonical SMILES for dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate is CC(=O)OCC(=O)Cl.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CCCC4)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.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC4CCCN4C(=O)CO)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.O=CO[O-].[H-].[K+].[K+].

What is the InChIKey of dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate?

The InChIKey is XDETXRGOWYHURY-AILDHVCISA-M. The full InChI is InChI=1S/C42H36ClF7N6O5S.C41H35ClF7N5O3S.C4H5ClO3.CH2O3.2K.H/c1-54-38-29(9-10-32(43)36(38)33(52-54)20-62(2,60)61)28-8-6-25(5-7-26-4-3-11-55(26)34(59)19-57)51-37(28)22(12-21-13-23(44)16-24(45)14-21)15-27(58)18-56-40-35(39(53-56)42(48,49)50)30-17-31(30)41(40,46)47;1-53-37-29(11-12-32(42)35(37)33(51-53)20-58(2,56)57)28-10-9-26(8-7-21-5-3-4-6-21)50-36(28)23(13-22-14-24(43)17-25(44)15-22)16-27(55)19-54-39-34(38(52-54)41(47,48)49)30-18-31(30)40(39,45)46;1-3(6)8-2-4(5)7;2-1-4-3;;;/h6,8-10,13-14,16,22,26,30-31,57H,3-4,11-12,15,17-20H2,1-2H3;9-12,14-15,17,21,23,30-31H,3-6,13,16,18-20H2,1-2H3;2H2,1H3;1,3H;;;/q;;;;2*+1;-1/p-1/t22-,26?,30+,31-;23-,30+,31-;;;;;/m11...../s1.

What are the key properties of dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate?

dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate has a molecular weight of 2028.32 g/mol, XLogP of 8.79, 24 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for dipotassium;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(2-cyclopentylethynyl)-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-[2-[1-(2-hydroxyacetyl)pyrrolidin-2-yl]ethynyl]-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;(2-chloro-2-oxoethyl) acetate;hydride;oxido formate is sourced from PubChem (CID 157316634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).