(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one

C118H100Cl2F21N16O10S3+ — CID 160852984

IUPAC(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one
SMILESCN(C)CC#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.C[N+]1=NC(CS(C)(=O)=O)=C2C=CC=C(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(-c3cc(-c4ccccc4Cl)cnc3[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/C40H30Cl2F7N5O3S.C39H35F7N6O3S.C39H35F7N5O4S/c1-53-36-26(7-8-31(42)34(36)32(51-53)18-58(2,56)57)27-13-21(25-5-3-4-6-30(25)41)16-50-35(27)20(9-19-10-22(43)14-23(44)11-19)12-24(55)17-54-38-33(37(52-54)40(47,48)49)28-15-29(28)39(38,45)46;1-50(2)12-6-7-25-10-11-27(28-8-5-9-29-32(20-56(4,54)55)48-51(3)35(28)29)34(47-25)22(13-21-14-23(40)17-24(41)15-21)16-26(53)19-52-37-33(36(49-52)39(44,45)46)30-18-31(30)38(37,42)43;1-37(2,53)11-10-24-8-9-26(27-6-5-7-28-31(19-56(4,54)55)48-50(3)34(27)28)33(47-24)21(12-20-13-22(40)16-23(41)14-20)15-25(52)18-51-36-32(35(49-51)39(44,45)46)29-17-30(29)38(36,42)43/h3-8,10-11,13-14,16,20,28-29H,9,12,15,17-18H2,1-2H3;5,8-11,14-15,17,22,30-31H,12-13,16,18-20H2,1-4H3;5-9,13-14,16,21,29-30,34,53H,12,15,17-19H2,1-4H3/q;;+1/t20-,28+,29-;22-,30+,31-;21-,29+,30-,34?/m111/s1
InChIKeyUIHGXNIUTXXBRQ-UOVXMKQBSA-N
MW2468.26 g/mol
LogP23.24
Rot. Bonds32

About (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one

(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one (PubChem CID 160852984) has the molecular formula C118H100Cl2F21N16O10S3+ and a molecular weight of 2468.26 g/mol. Its IUPAC name is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one
PubChem CID160852984
Molecular FormulaC118H100Cl2F21N16O10S3+
Molecular Weight2468.26 g/mol
Exact Mass2465.60
IUPAC Name(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one
SMILESCN(C)CC#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.C[N+]1=NC(CS(C)(=O)=O)=C2C=CC=C(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(-c3cc(-c4ccccc4Cl)cnc3[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/C40H30Cl2F7N5O3S.C39H35F7N6O3S.C39H35F7N5O4S/c1-53-36-26(7-8-31(42)34(36)32(51-53)18-58(2,56)57)27-13-21(25-5-3-4-6-30(25)41)16-50-35(27)20(9-19-10-22(43)14-23(44)11-19)12-24(55)17-54-38-33(37(52-54)40(47,48)49)28-15-29(28)39(38,45)46;1-50(2)12-6-7-25-10-11-27(28-8-5-9-29-32(20-56(4,54)55)48-51(3)35(28)29)34(47-25)22(13-21-14-23(40)17-24(41)15-21)16-26(53)19-52-37-33(36(49-52)39(44,45)46)30-18-31(30)38(37,42)43;1-37(2,53)11-10-24-8-9-26(27-6-5-7-28-31(19-56(4,54)55)48-50(3)34(27)28)33(47-24)21(12-20-13-22(40)16-23(41)14-20)15-25(52)18-51-36-32(35(49-51)39(44,45)46)29-17-30(29)38(36,42)43/h3-8,10-11,13-14,16,20,28-29H,9,12,15,17-18H2,1-2H3;5,8-11,14-15,17,22,30-31H,12-13,16,18-20H2,1-4H3;5-9,13-14,16,21,29-30,34,53H,12,15,17-19H2,1-4H3/q;;+1/t20-,28+,29-;22-,30+,31-;21-,29+,30-,34?/m111/s1
InChIKeyUIHGXNIUTXXBRQ-UOVXMKQBSA-N
XLogP23.24
TPSA320.24 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds32
Heavy Atoms170
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002468.26
LogP ≤ 523.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one?
The IUPAC name of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one (CID 160852984) is (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one.
What is the SMILES notation for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one?
The canonical SMILES for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one is CN(C)CC#Cc1ccc(-c2cccc3c(CS(C)(=O)=O)nn(C)c23)c([C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)[C@@H]2C[C@H]32)Cc2cc(F)cc(F)c2)n1.C[N+]1=NC(CS(C)(=O)=O)=C2C=CC=C(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(-c3cc(-c4ccccc4Cl)cnc3[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-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one?
The InChIKey is UIHGXNIUTXXBRQ-UOVXMKQBSA-N. The full InChI is InChI=1S/C40H30Cl2F7N5O3S.C39H35F7N6O3S.C39H35F7N5O4S/c1-53-36-26(7-8-31(42)34(36)32(51-53)18-58(2,56)57)27-13-21(25-5-3-4-6-30(25)41)16-50-35(27)20(9-19-10-22(43)14-23(44)11-19)12-24(55)17-54-38-33(37(52-54)40(47,48)49)28-15-29(28)39(38,45)46;1-50(2)12-6-7-25-10-11-27(28-8-5-9-29-32(20-56(4,54)55)48-51(3)35(28)29)34(47-25)22(13-21-14-23(40)17-24(41)15-21)16-26(53)19-52-37-33(36(49-52)39(44,45)46)30-18-31(30)38(37,42)43;1-37(2,53)11-10-24-8-9-26(27-6-5-7-28-31(19-56(4,54)55)48-50(3)34(27)28)33(47-24)21(12-20-13-22(40)16-23(41)14-20)15-25(52)18-51-36-32(35(49-51)39(44,45)46)29-17-30(29)38(36,42)43/h3-8,10-11,13-14,16,20,28-29H,9,12,15,17-18H2,1-2H3;5,8-11,14-15,17,22,30-31H,12-13,16,18-20H2,1-4H3;5-9,13-14,16,21,29-30,34,53H,12,15,17-19H2,1-4H3/q;;+1/t20-,28+,29-;22-,30+,31-;21-,29+,30-,34?/m111/s1.
What are the key properties of (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one?
(4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one has a molecular weight of 2468.26 g/mol, XLogP of 23.24, 32 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[4-chloro-1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-5-(2-chlorophenyl)-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-(dimethylamino)prop-1-ynyl]-3-[1-methyl-3-(methylsulfonylmethyl)indazol-7-yl]-2-pyridinyl]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-(methylsulfonylmethyl)-7aH-indazol-1-ium-7-yl]-2-pyridinyl]pentan-2-one is sourced from PubChem (CID 160852984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).