magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide

C104H106BrCl3F14MgN10O14S2 — CID 157374148

About magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide

magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide (PubChem CID 157374148) has the molecular formula C104H106BrCl3F14MgN10O14S2 and a molecular weight of 2260.72 g/mol. Its IUPAC name is magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide.

Molecular Properties

• Compound Name: magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide
• PubChem CID: 157374148
• Molecular Formula: C104H106BrCl3F14MgN10O14S2
• Molecular Weight: 2260.72 g/mol
• Exact Mass: 2256.52
• IUPAC Name: magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide
• SMILES: C#CC1(O)CC(C)OC(C)C1.C#CC1(O)CC(C)OC(C)C1.CC1CC(=O)CC(C)O1.CC1CC(O)(C#Cc2ccc(-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)CC(C)O1.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(Cl)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.[Br-].[C-]#C.[Mg+2]
• InChI: InChI=1S/C43H39ClF7N5O5S.C34H26Cl2F7N5O3S.2C9H14O2.C7H12O2.C2H.BrH.Mg/c1-21-17-41(58,18-22(2)61-21)10-9-27-5-6-29(30-7-8-33(44)36-34(20-62(4,59)60)53-55(3)38(30)36)37(52-27)24(11-23-12-25(45)15-26(46)13-23)14-28(57)19-56-40-35(39(54-56)43(49,50)51)31-16-32(31)42(40,47)48;1-47-30-21(3-5-24(35)28(30)25(45-47)14-52(2,50)51)20-4-6-26(36)44-29(20)16(7-15-8-17(37)11-18(38)9-15)10-19(49)13-48-32-27(31(46-48)34(41,42)43)22-12-23(22)33(32,39)40;2*1-4-9(10)5-7(2)11-8(3)6-9;1-5-3-7(8)4-6(2)9-5;1-2;;/h5-8,12-13,15,21-22,24,31-32,58H,11,14,16-20H2,1-4H3;3-6,8-9,11,16,22-23H,7,10,12-14H2,1-2H3;2*1,7-8,10H,5-6H2,2-3H3;5-6H,3-4H2,1-2H3;1H;1H;/q;;;;;-1;;+2/p-1/t21?,22?,24-,31+,32-,41?;16-,22+,23-;;;;;;/m11....../s1
• InChIKey: RWYUHBMPPTUZKB-SYEVNGQMSA-M
• XLogP: 16.21
• TPSA: 314.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2260.72
LogP ≤ 5	16.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide?

The IUPAC name of magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide (CID 157374148) is magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide.

What is the SMILES notation for magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide?

The canonical SMILES for magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide is C#CC1(O)CC(C)OC(C)C1.C#CC1(O)CC(C)OC(C)C1.CC1CC(=O)CC(C)O1.CC1CC(O)(C#Cc2ccc(-c3ccc(Cl)c4c(CS(C)(=O)=O)nn(C)c34)c([C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)n2)CC(C)O1.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(Cl)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.[Br-].[C-]#C.[Mg+2].

What is the InChIKey of magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide?

The InChIKey is RWYUHBMPPTUZKB-SYEVNGQMSA-M. The full InChI is InChI=1S/C43H39ClF7N5O5S.C34H26Cl2F7N5O3S.2C9H14O2.C7H12O2.C2H.BrH.Mg/c1-21-17-41(58,18-22(2)61-21)10-9-27-5-6-29(30-7-8-33(44)36-34(20-62(4,59)60)53-55(3)38(30)36)37(52-27)24(11-23-12-25(45)15-26(46)13-23)14-28(57)19-56-40-35(39(54-56)43(49,50)51)31-16-32(31)42(40,47)48;1-47-30-21(3-5-24(35)28(30)25(45-47)14-52(2,50)51)20-4-6-26(36)44-29(20)16(7-15-8-17(37)11-18(38)9-15)10-19(49)13-48-32-27(31(46-48)34(41,42)43)22-12-23(22)33(32,39)40;2*1-4-9(10)5-7(2)11-8(3)6-9;1-5-3-7(8)4-6(2)9-5;1-2;;/h5-8,12-13,15,21-22,24,31-32,58H,11,14,16-20H2,1-4H3;3-6,8-9,11,16,22-23H,7,10,12-14H2,1-2H3;2*1,7-8,10H,5-6H2,2-3H3;5-6H,3-4H2,1-2H3;1H;1H;/q;;;;;-1;;+2/p-1/t21?,22?,24-,31+,32-,41?;16-,22+,23-;;;;;;/m11....../s1.

What are the key properties of magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide?

magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide has a molecular weight of 2260.72 g/mol, XLogP of 16.21, 20 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;(4R)-4-[6-chloro-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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-(4-hydroxy-2,6-dimethyloxan-4-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;2,6-dimethyloxan-4-one;ethyne;bis(4-ethynyl-2,6-dimethyloxan-4-ol);bromide is sourced from PubChem (CID 157374148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).