(4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one

C118H104ClF20N21O8S2 — CID 159407950

IUPAC(4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCN1CCN(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)CC1.Cc1ccc(-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)c2nnc(N)n12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ncccn4)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
InChIInChI=1S/C43H42F7N7O4S.C38H29ClF7N7O3S.C37H33F6N7O/c1-41(2,59)11-10-28-8-9-30(31-6-5-7-32-35(52-55(4)38(31)32)23-62(60,61)56-14-12-54(3)13-15-56)37(51-28)25(16-24-17-26(44)20-27(45)18-24)19-29(58)22-57-40-36(39(53-57)43(48,49)50)33-21-34(33)42(40,46)47;1-52-33-24(4-6-27(39)31(33)29(50-52)17-57(2,55)56)23-5-7-28(36-47-8-3-9-48-36)49-32(23)19(10-18-11-20(40)14-21(41)12-18)13-22(54)16-53-35-30(34(51-53)38(44,45)46)25-15-26(25)37(35,42)43;1-18-5-7-26(34-46-47-35(44)50(18)34)25-8-6-23(9-10-36(2,3)4)45-30(25)20(11-19-12-21(38)15-22(39)13-19)14-24(51)17-49-32-29(31(48-49)33(40)41)27-16-28(27)37(32,42)43/h5-9,17-18,20,25,33-34,59H,12-16,19,21-23H2,1-4H3;3-9,11-12,14,19,25-26H,10,13,15-17H2,1-2H3;5-8,12-13,15,20,27-28,33H,11,14,16-17H2,1-4H3,(H2,44,47)/t25-,33+,34-;19-,25+,26-;20-,27+,28-/m111/s1
InChIKeyLOEXHEQDVRFYAW-BNFQMKPBSA-N
MW2423.82 g/mol
LogP22.19
Rot. Bonds31

About (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one

(4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 159407950) has the molecular formula C118H104ClF20N21O8S2 and a molecular weight of 2423.82 g/mol. Its IUPAC name is (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
PubChem CID159407950
Molecular FormulaC118H104ClF20N21O8S2
Molecular Weight2423.82 g/mol
Exact Mass2421.72
IUPAC Name(4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCN1CCN(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)CC1.Cc1ccc(-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)c2nnc(N)n12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ncccn4)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
InChIInChI=1S/C43H42F7N7O4S.C38H29ClF7N7O3S.C37H33F6N7O/c1-41(2,59)11-10-28-8-9-30(31-6-5-7-32-35(52-55(4)38(31)32)23-62(60,61)56-14-12-54(3)13-15-56)37(51-28)25(16-24-17-26(44)20-27(45)18-24)19-29(58)22-57-40-36(39(53-57)43(48,49)50)33-21-34(33)42(40,46)47;1-52-33-24(4-6-27(39)31(33)29(50-52)17-57(2,55)56)23-5-7-28(36-47-8-3-9-48-36)49-32(23)19(10-18-11-20(40)14-21(41)12-18)13-22(54)16-53-35-30(34(51-53)38(44,45)46)25-15-26(25)37(35,42)43;1-18-5-7-26(34-46-47-35(44)50(18)34)25-8-6-23(9-10-36(2,3)4)45-30(25)20(11-19-12-21(38)15-22(39)13-19)14-24(51)17-49-32-29(31(48-49)33(40)41)27-16-28(27)37(32,42)43/h5-9,17-18,20,25,33-34,59H,12-16,19,21-23H2,1-4H3;3-9,11-12,14,19,25-26H,10,13,15-17H2,1-2H3;5-8,12-13,15,20,27-28,33H,11,14,16-17H2,1-4H3,(H2,44,47)/t25-,33+,34-;19-,25+,26-;20-,27+,28-/m111/s1
InChIKeyLOEXHEQDVRFYAW-BNFQMKPBSA-N
XLogP22.19
TPSA355.96 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms170
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002423.82
LogP ≤ 522.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?
The IUPAC name of (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 159407950) is (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is CN1CCN(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)CC1.Cc1ccc(-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)c2nnc(N)n12.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(-c4ncccn4)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.
What is the InChIKey of (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?
The InChIKey is LOEXHEQDVRFYAW-BNFQMKPBSA-N. The full InChI is InChI=1S/C43H42F7N7O4S.C38H29ClF7N7O3S.C37H33F6N7O/c1-41(2,59)11-10-28-8-9-30(31-6-5-7-32-35(52-55(4)38(31)32)23-62(60,61)56-14-12-54(3)13-15-56)37(51-28)25(16-24-17-26(44)20-27(45)18-24)19-29(58)22-57-40-36(39(53-57)43(48,49)50)33-21-34(33)42(40,46)47;1-52-33-24(4-6-27(39)31(33)29(50-52)17-57(2,55)56)23-5-7-28(36-47-8-3-9-48-36)49-32(23)19(10-18-11-20(40)14-21(41)12-18)13-22(54)16-53-35-30(34(51-53)38(44,45)46)25-15-26(25)37(35,42)43;1-18-5-7-26(34-46-47-35(44)50(18)34)25-8-6-23(9-10-36(2,3)4)45-30(25)20(11-19-12-21(38)15-22(39)13-19)14-24(51)17-49-32-29(31(48-49)33(40)41)27-16-28(27)37(32,42)43/h5-9,17-18,20,25,33-34,59H,12-16,19,21-23H2,1-4H3;3-9,11-12,14,19,25-26H,10,13,15-17H2,1-2H3;5-8,12-13,15,20,27-28,33H,11,14,16-17H2,1-4H3,(H2,44,47)/t25-,33+,34-;19-,25+,26-;20-,27+,28-/m111/s1.
What are the key properties of (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one?
(4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 2423.82 g/mol, XLogP of 22.19, 31 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-(3-amino-5-methyl-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-6-(3,3-dimethylbut-1-ynyl)-2-pyridinyl]-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)pentan-2-one;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-pyrimidin-2-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)-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-[(4-methylpiperazin-1-yl)sulfonylmethyl]indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 159407950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).