(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one

C119H108ClF16N17O12S2 — CID 159297362

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one (PubChem CID 159297362) has the molecular formula C119H108ClF16N17O12S2 and a molecular weight of 2371.83 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]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-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]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one
• PubChem CID: 159297362
• Molecular Formula: C119H108ClF16N17O12S2
• Molecular Weight: 2371.83 g/mol
• Exact Mass: 2369.72
• IUPAC Name: (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one
• SMILES: Cc1c(CCO)c(C2CC2)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)c2c(CS(C)(=O)=O)nn(C)c12.Cn1[nH]c(=O)c2cccc(-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.Cn1cnc(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)Cc4cc(F)cc(F)c4)cccc23)c1
• InChI: InChI=1S/C42H36F7N7O4S.C40H42ClF2N5O5S.C37H30F7N5O3/c1-40(2,58)11-10-26-8-9-28(29-6-5-7-30-33(52-55(4)37(29)30)20-61(59,60)34-19-54(3)21-50-34)36(51-26)23(12-22-13-24(43)16-25(44)14-22)15-27(57)18-56-39-35(38(53-56)42(47,48)49)31-17-32(31)41(39,45)46;1-23-31(13-15-49)38(25-6-7-25)46-48(23)21-30(50)19-26(16-24-17-27(42)20-28(43)18-24)37-32(9-8-29(44-37)12-14-40(2,3)51)33-10-11-34(41)36-35(22-54(5,52)53)45-47(4)39(33)36;1-35(2,52)10-9-22-7-8-24(25-5-4-6-26-31(25)48(3)47-34(26)51)30(45-22)19(11-18-12-20(38)15-21(39)13-18)14-23(50)17-49-33-29(32(46-49)37(42,43)44)27-16-28(27)36(33,40)41/h5-9,13-14,16,19,21,23,31-32,58H,12,15,17-18,20H2,1-4H3;8-11,17-18,20,25-26,49,51H,6-7,13,15-16,19,21-22H2,1-5H3;4-8,12-13,15,19,27-28,52H,11,14,16-17H2,1-3H3,(H,47,51)/t23-,31+,32-;26-;19-,27+,28-/m111/s1
• InChIKey: LAWYNYRIXMHIIJ-BIYPPJBISA-N
• XLogP: 20.03
• TPSA: 383.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2371.83
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'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]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-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]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one (CID 159297362) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-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]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-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]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one is Cc1c(CCO)c(C2CC2)nn1CC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC(C)(C)O)ccc1-c1ccc(Cl)c2c(CS(C)(=O)=O)nn(C)c12.Cn1[nH]c(=O)c2cccc(-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.Cn1cnc(S(=O)(=O)Cc2nn(C)c3c(-c4ccc(C#CC(C)(C)O)nc4[C@@H](CC(=O)Cn4nc(C(F)(F)F)c5c4C(F)(F)[C@@H]4C[C@H]54)Cc4cc(F)cc(F)c4)cccc23)c1.

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]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one?

The InChIKey is LAWYNYRIXMHIIJ-BIYPPJBISA-N. The full InChI is InChI=1S/C42H36F7N7O4S.C40H42ClF2N5O5S.C37H30F7N5O3/c1-40(2,58)11-10-26-8-9-28(29-6-5-7-30-33(52-55(4)37(29)30)20-61(59,60)34-19-54(3)21-50-34)36(51-26)23(12-22-13-24(43)16-25(44)14-22)15-27(57)18-56-39-35(38(53-56)42(47,48)49)31-17-32(31)41(39,45)46;1-23-31(13-15-49)38(25-6-7-25)46-48(23)21-30(50)19-26(16-24-17-27(42)20-28(43)18-24)37-32(9-8-29(44-37)12-14-40(2,3)51)33-10-11-34(41)36-35(22-54(5,52)53)45-47(4)39(33)36;1-35(2,52)10-9-22-7-8-24(25-5-4-6-26-31(25)48(3)47-34(26)51)30(45-22)19(11-18-12-20(38)15-21(39)13-18)14-23(50)17-49-33-29(32(46-49)37(42,43)44)27-16-28(27)36(33,40)41/h5-9,13-14,16,19,21,23,31-32,58H,12,15,17-18,20H2,1-4H3;8-11,17-18,20,25-26,49,51H,6-7,13,15-16,19,21-22H2,1-5H3;4-8,12-13,15,19,27-28,52H,11,14,16-17H2,1-3H3,(H,47,51)/t23-,31+,32-;26-;19-,27+,28-/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]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one?

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one has a molecular weight of 2371.83 g/mol, XLogP of 20.03, 32 rotatable bonds, 5 hydrogen bond donors, and 28 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]-1-[3-cyclopropyl-4-(2-hydroxyethyl)-5-methylpyrazol-1-yl]-5-(3,5-difluorophenyl)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-[6-(3-hydroxy-3-methylbut-1-ynyl)-3-[1-methyl-3-[(1-methylimidazol-4-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one;7-[2-[(2R)-1-(3,5-difluorophenyl)-5-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1-methyl-2H-indazol-3-one is sourced from PubChem (CID 159297362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).