(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C161H142F21N17O15S4 — CID 158833812

IUPAC(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(C)CC(=O)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CCS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccccc32)c1.CNS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C36H33F6N3O4S.C32H27F6N3O3S.C31H30F4N4O3S.C31H26F3N3O3S.C31H26F2N4O2/c1-19(2)10-26(47)18-50(48,49)27-7-5-21(6-8-27)28-4-3-9-43-32(28)22(11-20-12-23(37)15-24(38)13-20)14-25(46)17-45-34-31(33(44-45)35(39)40)29-16-30(29)36(34,41)42;1-2-45(43,44)23-7-5-18(6-8-23)24-4-3-9-39-28(24)19(10-17-11-20(33)14-21(34)12-17)13-22(42)16-41-30-27(29(40-41)31(35)36)25-15-26(25)32(30,37)38;1-19-14-20(16-22(32)15-19)17-26(29-24(7-5-13-36-29)21-9-11-23(12-10-21)43(2,41)42)37-28(40)18-39-27-8-4-3-6-25(27)30(38-39)31(33,34)35;1-35-41(39,40)27-5-2-4-20(15-27)28-6-3-9-36-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(38)14-22-18-37-30-8-7-23(32)17-29(22)30;1-34-31(39)23-8-4-7-22(17-23)26-9-5-12-35-30(26)27(16-20-14-24(32)18-25(33)15-20)36-29(38)19-37-13-11-21-6-2-3-10-28(21)37/h3-9,12-13,15,19,22,29-30,35H,10-11,14,16-18H2,1-2H3;3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3;5,7,9-16,26H,3-4,6,8,17-18H2,1-2H3,(H,37,40);2-9,11-12,15-18,21,35,37H,10,13-14H2,1H3;2-15,17-18,27H,16,19H2,1H3,(H,34,39)(H,36,38)/t22-,29?,30?;19-,25?,26?;26-;21-;27-/m11010/s1
InChIKeyIXJLRJFHDHFRRM-YOPYKVKNSA-N
MW3082.24 g/mol
LogP32.21
Rot. Bonds51

About (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 158833812) has the molecular formula C161H142F21N17O15S4 and a molecular weight of 3082.24 g/mol. Its IUPAC name is (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound Name(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID158833812
Molecular FormulaC161H142F21N17O15S4
Molecular Weight3082.24 g/mol
Exact Mass3079.94
IUPAC Name(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(C)CC(=O)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CCS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccccc32)c1.CNS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C36H33F6N3O4S.C32H27F6N3O3S.C31H30F4N4O3S.C31H26F3N3O3S.C31H26F2N4O2/c1-19(2)10-26(47)18-50(48,49)27-7-5-21(6-8-27)28-4-3-9-43-32(28)22(11-20-12-23(37)15-24(38)13-20)14-25(46)17-45-34-31(33(44-45)35(39)40)29-16-30(29)36(34,41)42;1-2-45(43,44)23-7-5-18(6-8-23)24-4-3-9-39-28(24)19(10-17-11-20(33)14-21(34)12-17)13-22(42)16-41-30-27(29(40-41)31(35)36)25-15-26(25)32(30,37)38;1-19-14-20(16-22(32)15-19)17-26(29-24(7-5-13-36-29)21-9-11-23(12-10-21)43(2,41)42)37-28(40)18-39-27-8-4-3-6-25(27)30(38-39)31(33,34)35;1-35-41(39,40)27-5-2-4-20(15-27)28-6-3-9-36-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(38)14-22-18-37-30-8-7-23(32)17-29(22)30;1-34-31(39)23-8-4-7-22(17-23)26-9-5-12-35-30(26)27(16-20-14-24(32)18-25(33)15-20)36-29(38)19-37-13-11-21-6-2-3-10-28(21)37/h3-9,12-13,15,19,22,29-30,35H,10-11,14,16-18H2,1-2H3;3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3;5,7,9-16,26H,3-4,6,8,17-18H2,1-2H3,(H,37,40);2-9,11-12,15-18,21,35,37H,10,13-14H2,1H3;2-15,17-18,27H,16,19H2,1H3,(H,34,39)(H,36,38)/t22-,29?,30?;19-,25?,26?;26-;21-;27-/m11010/s1
InChIKeyIXJLRJFHDHFRRM-YOPYKVKNSA-N
XLogP32.21
TPSA442.80 Ų
H-Bond Donors5
H-Bond Acceptors27
Rotatable Bonds51
Heavy Atoms218
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003082.24
LogP ≤ 532.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1027

Analyze (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 158833812) is (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CC(C)CC(=O)CS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CCS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CNC(=O)c1cccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2ccc3ccccc32)c1.CNS(=O)(=O)c1cccc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is IXJLRJFHDHFRRM-YOPYKVKNSA-N. The full InChI is InChI=1S/C36H33F6N3O4S.C32H27F6N3O3S.C31H30F4N4O3S.C31H26F3N3O3S.C31H26F2N4O2/c1-19(2)10-26(47)18-50(48,49)27-7-5-21(6-8-27)28-4-3-9-43-32(28)22(11-20-12-23(37)15-24(38)13-20)14-25(46)17-45-34-31(33(44-45)35(39)40)29-16-30(29)36(34,41)42;1-2-45(43,44)23-7-5-18(6-8-23)24-4-3-9-39-28(24)19(10-17-11-20(33)14-21(34)12-17)13-22(42)16-41-30-27(29(40-41)31(35)36)25-15-26(25)32(30,37)38;1-19-14-20(16-22(32)15-19)17-26(29-24(7-5-13-36-29)21-9-11-23(12-10-21)43(2,41)42)37-28(40)18-39-27-8-4-3-6-25(27)30(38-39)31(33,34)35;1-35-41(39,40)27-5-2-4-20(15-27)28-6-3-9-36-31(28)21(10-19-11-24(33)16-25(34)12-19)13-26(38)14-22-18-37-30-8-7-23(32)17-29(22)30;1-34-31(39)23-8-4-7-22(17-23)26-9-5-12-35-30(26)27(16-20-14-24(32)18-25(33)15-20)36-29(38)19-37-13-11-21-6-2-3-10-28(21)37/h3-9,12-13,15,19,22,29-30,35H,10-11,14,16-18H2,1-2H3;3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3;5,7,9-16,26H,3-4,6,8,17-18H2,1-2H3,(H,37,40);2-9,11-12,15-18,21,35,37H,10,13-14H2,1H3;2-15,17-18,27H,16,19H2,1H3,(H,34,39)(H,36,38)/t22-,29?,30?;19-,25?,26?;26-;21-;27-/m11010/s1.
What are the key properties of (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
(4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 3082.24 g/mol, XLogP of 32.21, 51 rotatable bonds, 5 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[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-[3-(4-ethylsulfonylphenyl)-2-pyridinyl]pentan-2-one;1-[4-[2-[(2R)-5-[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]-3-pyridinyl]phenyl]sulfonyl-4-methylpentan-2-one;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;3-[2-[(1S)-2-(3,5-difluorophenyl)-1-[(2-indol-1-ylacetyl)amino]ethyl]-3-pyridinyl]-N-methylbenzamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 158833812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).