(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide

C117H112ClF16N17O13S3 — CID 161340140

IUPAC(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide
SMILESCOC1=CC=C(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)N=C(CS(C)(=O)=O)N12.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(CS(N)(=O)=O)nn2C.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3COCC4)Cc3cccc(F)c3)c21
InChIInChI=1S/C40H40F6N6O4S.C39H36F6N6O4S.C38H36ClF4N5O5S/c1-39(2,3)12-11-25-7-8-27(28-9-10-32(56-5)52-31(20-57(6,54)55)48-50(4)38(28)52)34(47-25)22(13-21-14-23(41)17-24(42)15-21)16-26(53)19-51-36-33(35(49-51)37(43)44)29-18-30(29)40(36,45)46;1-19-5-7-27(35-31(19)30(48-50(35)4)18-56(46,54)55)26-8-6-24(9-10-38(2,3)53)47-33(26)21(11-20-12-22(40)15-23(41)13-20)14-25(52)17-51-36-32(34(49-51)37(42)43)28-16-29(28)39(36,44)45;1-37(2,50)14-12-25-8-9-27(28-10-11-30(39)33-31(21-54(4,51)52)45-47(3)35(28)33)34(44-25)23(16-22-6-5-7-24(40)17-22)18-26(49)19-48-32-20-53-15-13-29(32)36(46-48)38(41,42)43/h7-10,14-15,17,22,29-30,37-38H,13,16,18-20H2,1-6H3;5-8,12-13,15,21,28-29,37,53H,11,14,16-18H2,1-4H3,(H2,46,54,55);5-11,17,23,50H,13,15-16,18-21H2,1-4H3/t22-,29+,30-,38?;21-,28+,29-;23-/m111/s1
InChIKeyVMOBOBKUKJUPRD-GLKZQCGBSA-N
MW2399.91 g/mol
LogP19.73
Rot. Bonds33

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide (PubChem CID 161340140) has the molecular formula C117H112ClF16N17O13S3 and a molecular weight of 2399.91 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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide.

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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide
PubChem CID161340140
Molecular FormulaC117H112ClF16N17O13S3
Molecular Weight2399.91 g/mol
Exact Mass2397.72
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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide
SMILESCOC1=CC=C(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)N=C(CS(C)(=O)=O)N12.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(CS(N)(=O)=O)nn2C.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3COCC4)Cc3cccc(F)c3)c21
InChIInChI=1S/C40H40F6N6O4S.C39H36F6N6O4S.C38H36ClF4N5O5S/c1-39(2,3)12-11-25-7-8-27(28-9-10-32(56-5)52-31(20-57(6,54)55)48-50(4)38(28)52)34(47-25)22(13-21-14-23(41)17-24(42)15-21)16-26(53)19-51-36-33(35(49-51)37(43)44)29-18-30(29)40(36,45)46;1-19-5-7-27(35-31(19)30(48-50(35)4)18-56(46,54)55)26-8-6-24(9-10-38(2,3)53)47-33(26)21(11-20-12-22(40)15-23(41)13-20)14-25(52)17-51-36-32(34(49-51)37(42)43)28-16-29(28)39(36,44)45;1-37(2,50)14-12-25-8-9-27(28-10-11-30(39)33-31(21-54(4,51)52)45-47(3)35(28)33)34(44-25)23(16-22-6-5-7-24(40)17-22)18-26(49)19-48-32-20-53-15-13-29(32)36(46-48)38(41,42)43/h7-10,14-15,17,22,29-30,37-38H,13,16,18-20H2,1-6H3;5-8,12-13,15,21,28-29,37,53H,11,14,16-18H2,1-4H3,(H2,46,54,55);5-11,17,23,50H,13,15-16,18-21H2,1-4H3/t22-,29+,30-,38?;21-,28+,29-;23-/m111/s1
InChIKeyVMOBOBKUKJUPRD-GLKZQCGBSA-N
XLogP19.73
TPSA385.18 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds33
Heavy Atoms167
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002399.91
LogP ≤ 519.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide with MolForge

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Related Compounds

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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide?
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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide (CID 161340140) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide.
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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide?
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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide is COC1=CC=C(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)N=C(CS(C)(=O)=O)N12.Cc1ccc(-c2ccc(C#CC(C)(C)O)nc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)c2c1c(CS(N)(=O)=O)nn2C.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(C)O)nc3[C@@H](CC(=O)Cn3nc(C(F)(F)F)c4c3COCC4)Cc3cccc(F)c3)c21.
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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide?
The InChIKey is VMOBOBKUKJUPRD-GLKZQCGBSA-N. The full InChI is InChI=1S/C40H40F6N6O4S.C39H36F6N6O4S.C38H36ClF4N5O5S/c1-39(2,3)12-11-25-7-8-27(28-9-10-32(56-5)52-31(20-57(6,54)55)48-50(4)38(28)52)34(47-25)22(13-21-14-23(41)17-24(42)15-21)16-26(53)19-51-36-33(35(49-51)37(43)44)29-18-30(29)40(36,45)46;1-19-5-7-27(35-31(19)30(48-50(35)4)18-56(46,54)55)26-8-6-24(9-10-38(2,3)53)47-33(26)21(11-20-12-22(40)15-23(41)13-20)14-25(52)17-51-36-32(34(49-51)37(42)43)28-16-29(28)39(36,44)45;1-37(2,50)14-12-25-8-9-27(28-10-11-30(39)33-31(21-54(4,51)52)45-47(3)35(28)33)34(44-25)23(16-22-6-5-7-24(40)17-22)18-26(49)19-48-32-20-53-15-13-29(32)36(46-48)38(41,42)43/h7-10,14-15,17,22,29-30,37-38H,13,16,18-20H2,1-6H3;5-8,12-13,15,21,28-29,37,53H,11,14,16-18H2,1-4H3,(H2,46,54,55);5-11,17,23,50H,13,15-16,18-21H2,1-4H3/t22-,29+,30-,38?;21-,28+,29-;23-/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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide?
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-2-pyridinyl]-5-(3-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide has a molecular weight of 2399.91 g/mol, XLogP of 19.73, 33 rotatable bonds, 3 hydrogen bond donors, and 29 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-fluorophenyl)-1-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-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-[5-methoxy-1-methyl-3-(methylsulfonylmethyl)-8aH-[1,2,4]triazolo[4,3-a]pyridin-8-yl]-2-pyridinyl]pentan-2-one;[7-[2-[(2R)-5-[(2S,4R)-9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-6-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-1,4-dimethylindazol-3-yl]methanesulfonamide is sourced from PubChem (CID 161340140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).