4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

C157H134F29N21O10S3 — CID 161387943

IUPAC4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(=O)c1cc(-c2ccnnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CCN(CC)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CN(C)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(F)c2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1
InChIInChI=1S/C34H32F6N4O3S.C32H28F6N4O3S.C31H26F6N4O2.C30H21F6N5OS.C30H27F5N4O/c1-3-43(4-2)48(46,47)25-9-7-20(8-10-25)26-6-5-11-41-30(26)21(12-19-13-22(35)16-23(36)14-19)15-24(45)18-44-32-29(31(42-44)33(37)38)27-17-28(27)34(32,39)40;1-41(2)46(44,45)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(43)16-42-30-27(29(40-42)31(35)36)25-15-26(25)32(30,37)38;1-17(42)26-14-19(6-7-27(26)34)24-8-9-38-39-29(24)20(10-18-11-21(32)15-22(33)12-18)13-23(43)16-41-28-5-3-2-4-25(28)30(40-41)31(35,36)37;31-16-6-14(7-17(32)10-16)8-22(26-18(2-1-5-37-26)15-3-4-23-21(9-15)38-13-43-23)39-24(42)12-41-28-25(27(40-41)29(33)34)19-11-20(19)30(28,35)36;1-18-12-19(14-22(32)13-18)15-25(28-23(9-5-11-36-28)20-6-4-7-21(31)16-20)37-27(40)17-39-26-10-3-2-8-24(26)29(38-39)30(33,34)35/h5-11,13-14,16,21,27-28,33H,3-4,12,15,17-18H2,1-2H3;3-9,11-12,14,19,25-26,31H,10,13,15-16H2,1-2H3;6-9,11-12,14-15,20H,2-5,10,13,16H2,1H3;1-7,9-10,13,19-20,22,29H,8,11-12H2,(H,39,42);4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,40)/t21-,27?,28?;19-,25?,26?;;19?,20?,22-;25-/m11.00/s1
InChIKeyVSPHAZJMFGWERX-BLSBOGMOSA-N
MW3122.08 g/mol
LogP34.44
Rot. Bonds48

About 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide

4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (PubChem CID 161387943) has the molecular formula C157H134F29N21O10S3 and a molecular weight of 3122.08 g/mol. Its IUPAC name is 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.

Molecular Properties

Compound Name4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
PubChem CID161387943
Molecular FormulaC157H134F29N21O10S3
Molecular Weight3122.08 g/mol
Exact Mass3119.93
IUPAC Name4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide
SMILESCC(=O)c1cc(-c2ccnnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CCN(CC)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CN(C)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(F)c2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1
InChIInChI=1S/C34H32F6N4O3S.C32H28F6N4O3S.C31H26F6N4O2.C30H21F6N5OS.C30H27F5N4O/c1-3-43(4-2)48(46,47)25-9-7-20(8-10-25)26-6-5-11-41-30(26)21(12-19-13-22(35)16-23(36)14-19)15-24(45)18-44-32-29(31(42-44)33(37)38)27-17-28(27)34(32,39)40;1-41(2)46(44,45)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(43)16-42-30-27(29(40-42)31(35)36)25-15-26(25)32(30,37)38;1-17(42)26-14-19(6-7-27(26)34)24-8-9-38-39-29(24)20(10-18-11-21(32)15-22(33)12-18)13-23(43)16-41-28-5-3-2-4-25(28)30(40-41)31(35,36)37;31-16-6-14(7-17(32)10-16)8-22(26-18(2-1-5-37-26)15-3-4-23-21(9-15)38-13-43-23)39-24(42)12-41-28-25(27(40-41)29(33)34)19-11-20(19)30(28,35)36;1-18-12-19(14-22(32)13-18)15-25(28-23(9-5-11-36-28)20-6-4-7-21(31)16-20)37-27(40)17-39-26-10-3-2-8-24(26)29(38-39)30(33,34)35/h5-11,13-14,16,21,27-28,33H,3-4,12,15,17-18H2,1-2H3;3-9,11-12,14,19,25-26,31H,10,13,15-16H2,1-2H3;6-9,11-12,14-15,20H,2-5,10,13,16H2,1H3;1-7,9-10,13,19-20,22,29H,8,11-12H2,(H,39,42);4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,40)/t21-,27?,28?;19-,25?,26?;;19?,20?,22-;25-/m11.00/s1
InChIKeyVSPHAZJMFGWERX-BLSBOGMOSA-N
XLogP34.44
TPSA380.57 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds48
Heavy Atoms220
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003122.08
LogP ≤ 534.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Analyze 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The IUPAC name of 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide (CID 161387943) is 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide.
What is the SMILES notation for 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The canonical SMILES for 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is CC(=O)c1cc(-c2ccnnc2C(CC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CCN(CC)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.CN(C)S(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.Cc1cc(F)cc(C[C@H](NC(=O)Cn2nc(C(F)(F)F)c3c2CCCC3)c2ncccc2-c2cccc(F)c2)c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1.
What is the InChIKey of 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
The InChIKey is VSPHAZJMFGWERX-BLSBOGMOSA-N. The full InChI is InChI=1S/C34H32F6N4O3S.C32H28F6N4O3S.C31H26F6N4O2.C30H21F6N5OS.C30H27F5N4O/c1-3-43(4-2)48(46,47)25-9-7-20(8-10-25)26-6-5-11-41-30(26)21(12-19-13-22(35)16-23(36)14-19)15-24(45)18-44-32-29(31(42-44)33(37)38)27-17-28(27)34(32,39)40;1-41(2)46(44,45)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(43)16-42-30-27(29(40-42)31(35)36)25-15-26(25)32(30,37)38;1-17(42)26-14-19(6-7-27(26)34)24-8-9-38-39-29(24)20(10-18-11-21(32)15-22(33)12-18)13-23(43)16-41-28-5-3-2-4-25(28)30(40-41)31(35,36)37;31-16-6-14(7-17(32)10-16)8-22(26-18(2-1-5-37-26)15-3-4-23-21(9-15)38-13-43-23)39-24(42)12-41-28-25(27(40-41)29(33)34)19-11-20(19)30(28,35)36;1-18-12-19(14-22(32)13-18)15-25(28-23(9-5-11-36-28)20-6-4-7-21(31)16-20)37-27(40)17-39-26-10-3-2-8-24(26)29(38-39)30(33,34)35/h5-11,13-14,16,21,27-28,33H,3-4,12,15,17-18H2,1-2H3;3-9,11-12,14,19,25-26,31H,10,13,15-16H2,1-2H3;6-9,11-12,14-15,20H,2-5,10,13,16H2,1H3;1-7,9-10,13,19-20,22,29H,8,11-12H2,(H,39,42);4-7,9,11-14,16,25H,2-3,8,10,15,17H2,1H3,(H,37,40)/t21-,27?,28?;19-,25?,26?;;19?,20?,22-;25-/m11.00/s1.
What are the key properties of 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide?
4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide has a molecular weight of 3122.08 g/mol, XLogP of 34.44, 48 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-acetyl-4-fluorophenyl)pyridazin-3-yl]-5-(3,5-difluorophenyl)-1-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]pentan-2-one;N-[(1S)-1-[3-(1,3-benzothiazol-5-yl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetamide;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]-N,N-diethylbenzenesulfonamide;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]-N,N-dimethylbenzenesulfonamide;N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(3-fluorophenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]acetamide is sourced from PubChem (CID 161387943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).