(4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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

C119H103Cl2F19N20O11S3 — CID 157291576

IUPAC(4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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(-c4cnn(C(C)(C)C)c4)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/C41H38ClF6N7O3S.C41H34F7N7O4S.C37H31ClF6N6O4S/c1-40(2,3)55-17-22(16-49-55)31-9-7-26(27-6-8-30(42)34-32(19-59(5,57)58)51-53(4)37(27)34)35(50-31)21(10-20-11-23(43)14-24(44)12-20)13-25(56)18-54-38-33(36(52-54)39(45)46)28-15-29(28)41(38,47)48;1-39(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;1-36(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/h6-9,11-12,14,16-17,21,28-29,39H,10,13,15,18-19H2,1-5H3;4-8,12-13,15,17-18,22,31-32,57H,11,14,16,19-20H2,1-3H3,(H,49,50);4-7,11-12,14,18,25-26,34,52H,10,13,15-16H2,1-3H3,(H2,46,47,49)/t21-,28+,29-;22-,31+,32-;18-,25+,26-/m111/s1
InChIKeyBAWCWBAZHTZRHX-YYIYGGKRSA-N
MW2517.33 g/mol
LogP23.58
Rot. Bonds34

About (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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

(4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 157291576) has the molecular formula C119H103Cl2F19N20O11S3 and a molecular weight of 2517.33 g/mol. Its IUPAC name is (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 Name(4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 CID157291576
Molecular FormulaC119H103Cl2F19N20O11S3
Molecular Weight2517.33 g/mol
Exact Mass2514.64
IUPAC Name(4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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(-c4cnn(C(C)(C)C)c4)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/C41H38ClF6N7O3S.C41H34F7N7O4S.C37H31ClF6N6O4S/c1-40(2,3)55-17-22(16-49-55)31-9-7-26(27-6-8-30(42)34-32(19-59(5,57)58)51-53(4)37(27)34)35(50-31)21(10-20-11-23(43)14-24(44)12-20)13-25(56)18-54-38-33(36(52-54)39(45)46)28-15-29(28)41(38,47)48;1-39(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;1-36(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/h6-9,11-12,14,16-17,21,28-29,39H,10,13,15,18-19H2,1-5H3;4-8,12-13,15,17-18,22,31-32,57H,11,14,16,19-20H2,1-3H3,(H,49,50);4-7,11-12,14,18,25-26,34,52H,10,13,15-16H2,1-3H3,(H2,46,47,49)/t21-,28+,29-;22-,31+,32-;18-,25+,26-/m111/s1
InChIKeyBAWCWBAZHTZRHX-YYIYGGKRSA-N
XLogP23.58
TPSA409.07 Ų
H-Bond Donors5
H-Bond Acceptors28
Rotatable Bonds34
Heavy Atoms174
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002517.33
LogP ≤ 523.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 157291576) is (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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(-c4cnn(C(C)(C)C)c4)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 (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 BAWCWBAZHTZRHX-YYIYGGKRSA-N. The full InChI is InChI=1S/C41H38ClF6N7O3S.C41H34F7N7O4S.C37H31ClF6N6O4S/c1-40(2,3)55-17-22(16-49-55)31-9-7-26(27-6-8-30(42)34-32(19-59(5,57)58)51-53(4)37(27)34)35(50-31)21(10-20-11-23(43)14-24(44)12-20)13-25(56)18-54-38-33(36(52-54)39(45)46)28-15-29(28)41(38,47)48;1-39(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;1-36(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/h6-9,11-12,14,16-17,21,28-29,39H,10,13,15,18-19H2,1-5H3;4-8,12-13,15,17-18,22,31-32,57H,11,14,16,19-20H2,1-3H3,(H,49,50);4-7,11-12,14,18,25-26,34,52H,10,13,15-16H2,1-3H3,(H2,46,47,49)/t21-,28+,29-;22-,31+,32-;18-,25+,26-/m111/s1.
What are the key properties of (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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?
(4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 2517.33 g/mol, XLogP of 23.58, 34 rotatable bonds, 5 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[6-(1-tert-butylpyrazol-4-yl)-3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-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;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)-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 157291576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).