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

C126H108F23N17O8S3 — CID 162136830

About 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

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 162136830) has the molecular formula C126H108F23N17O8S3 and a molecular weight of 2521.52 g/mol. Its IUPAC name is 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 Name: 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: 162136830
• Molecular Formula: C126H108F23N17O8S3
• Molecular Weight: 2521.52 g/mol
• Exact Mass: 2519.74
• IUPAC Name: 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
• SMILES: 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
• InChI: InChI=1S/C34H32F6N4O3S.C32H28F6N4O3S.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;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;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-/m1100/s1
• InChIKey: ZJKDAFXGVRBALG-POFZJDRXSA-N
• XLogP: 27.60
• TPSA: 302.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 39
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2521.52
LogP ≤ 5	27.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 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 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 162136830) is 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 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 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 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 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 ZJKDAFXGVRBALG-POFZJDRXSA-N. The full InChI is InChI=1S/C34H32F6N4O3S.C32H28F6N4O3S.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;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;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-/m1100/s1.

What are the key properties of 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?

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 2521.52 g/mol, XLogP of 27.60, 39 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 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 162136830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).