N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one

C117H97Cl2F21N18O12S3 — CID 157307354

IUPACN-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)n[nH]c23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.Cn1nc(CS(=O)(=O)c2cn[nH]c2)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.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(O)C(F)F)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C41H34F7N7O4S.C39H32ClF8N5O4S.C37H31ClF6N6O4S/c1-39(2,57)10-9-25-7-8-28(29-5-4-6-30-33(52-54(3)36(29)30)20-60(58,59)27-17-49-50-18-27)35(51-25)22(11-21-12-23(42)15-24(43)13-21)14-26(56)19-55-38-34(37(53-55)41(46,47)48)31-16-32(31)40(38,44)45;1-38(55,37(45)46)9-8-22-4-5-24(25-6-7-28(40)31-29(17-58(3,56)57)50-52(2)34(25)31)32(49-22)19(10-18-11-20(41)14-21(42)12-18)13-23(54)16-53-35-30(33(51-53)36(43)44)26-15-27(26)39(35,47)48;1-36(2,52)9-8-21-4-5-23(24-6-7-27(38)29-31(24)46-47-35(29)49-55(3,53)54)30(45-21)18(10-17-11-19(39)14-20(40)12-17)13-22(51)16-50-33-28(32(48-50)34(41)42)25-15-26(25)37(33,43)44/h4-8,12-13,15,17-18,22,31-32,57H,11,14,16,19-20H2,1-3H3,(H,49,50);4-7,11-12,14,19,26-27,36-37,55H,10,13,15-17H2,1-3H3;4-7,11-12,14,18,25-26,34,52H,10,13,15-16H2,1-3H3,(H2,46,47,49)/t22-,31+,32-;19-,26+,27-,38?;18-,25+,26-/m111/s1
InChIKeyBCQGDCYIKQJBPL-MLTOTDJXSA-N
MW2513.24 g/mol
LogP22.33
Rot. Bonds34

About N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one

N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 157307354) has the molecular formula C117H97Cl2F21N18O12S3 and a molecular weight of 2513.24 g/mol. Its IUPAC name is N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound NameN-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
PubChem CID157307354
Molecular FormulaC117H97Cl2F21N18O12S3
Molecular Weight2513.24 g/mol
Exact Mass2510.57
IUPAC NameN-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one
SMILESCC(C)(O)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)n[nH]c23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.Cn1nc(CS(=O)(=O)c2cn[nH]c2)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.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(O)C(F)F)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21
InChIInChI=1S/C41H34F7N7O4S.C39H32ClF8N5O4S.C37H31ClF6N6O4S/c1-39(2,57)10-9-25-7-8-28(29-5-4-6-30-33(52-54(3)36(29)30)20-60(58,59)27-17-49-50-18-27)35(51-25)22(11-21-12-23(42)15-24(43)13-21)14-26(56)19-55-38-34(37(53-55)41(46,47)48)31-16-32(31)40(38,44)45;1-38(55,37(45)46)9-8-22-4-5-24(25-6-7-28(40)31-29(17-58(3,56)57)50-52(2)34(25)31)32(49-22)19(10-18-11-20(41)14-21(42)12-18)13-23(54)16-53-35-30(33(51-53)36(43)44)26-15-27(26)39(35,47)48;1-36(2,52)9-8-21-4-5-23(24-6-7-27(38)29-31(24)46-47-35(29)49-55(3,53)54)30(45-21)18(10-17-11-19(39)14-20(40)12-17)13-22(51)16-50-33-28(32(48-50)34(41)42)25-15-26(25)37(33,43)44/h4-8,12-13,15,17-18,22,31-32,57H,11,14,16,19-20H2,1-3H3,(H,49,50);4-7,11-12,14,19,26-27,36-37,55H,10,13,15-17H2,1-3H3;4-7,11-12,14,18,25-26,34,52H,10,13,15-16H2,1-3H3,(H2,46,47,49)/t22-,31+,32-;19-,26+,27-,38?;18-,25+,26-/m111/s1
InChIKeyBCQGDCYIKQJBPL-MLTOTDJXSA-N
XLogP22.33
TPSA411.48 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds34
Heavy Atoms173
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002513.24
LogP ≤ 522.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)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 N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The IUPAC name of N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one (CID 157307354) is N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one.
What is the SMILES notation for N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The canonical SMILES for N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is CC(C)(O)C#Cc1ccc(-c2ccc(Cl)c3c(NS(C)(=O)=O)n[nH]c23)c([C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.Cn1nc(CS(=O)(=O)c2cn[nH]c2)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.Cn1nc(CS(C)(=O)=O)c2c(Cl)ccc(-c3ccc(C#CC(C)(O)C(F)F)nc3[C@@H](CC(=O)Cn3nc(C(F)F)c4c3C(F)(F)[C@@H]3C[C@H]43)Cc3cc(F)cc(F)c3)c21.
What is the InChIKey of N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
The InChIKey is BCQGDCYIKQJBPL-MLTOTDJXSA-N. The full InChI is InChI=1S/C41H34F7N7O4S.C39H32ClF8N5O4S.C37H31ClF6N6O4S/c1-39(2,57)10-9-25-7-8-28(29-5-4-6-30-33(52-54(3)36(29)30)20-60(58,59)27-17-49-50-18-27)35(51-25)22(11-21-12-23(42)15-24(43)13-21)14-26(56)19-55-38-34(37(53-55)41(46,47)48)31-16-32(31)40(38,44)45;1-38(55,37(45)46)9-8-22-4-5-24(25-6-7-28(40)31-29(17-58(3,56)57)50-52(2)34(25)31)32(49-22)19(10-18-11-20(41)14-21(42)12-18)13-23(54)16-53-35-30(33(51-53)36(43)44)26-15-27(26)39(35,47)48;1-36(2,52)9-8-21-4-5-23(24-6-7-27(38)29-31(24)46-47-35(29)49-55(3,53)54)30(45-21)18(10-17-11-19(39)14-20(40)12-17)13-22(51)16-50-33-28(32(48-50)34(41)42)25-15-26(25)37(33,43)44/h4-8,12-13,15,17-18,22,31-32,57H,11,14,16,19-20H2,1-3H3,(H,49,50);4-7,11-12,14,19,26-27,36-37,55H,10,13,15-17H2,1-3H3;4-7,11-12,14,18,25-26,34,52H,10,13,15-16H2,1-3H3,(H2,46,47,49)/t22-,31+,32-;19-,26+,27-,38?;18-,25+,26-/m111/s1.
What are the key properties of N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one?
N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 2513.24 g/mol, XLogP of 22.33, 34 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-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]-1H-indazol-3-yl]methanesulfonamide;(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-6-(4,4-difluoro-3-hydroxy-3-methylbut-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)-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-(1H-pyrazol-4-ylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 157307354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).