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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide

C124H98F23N17O7S2 — CID 161303340

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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide (PubChem CID 161303340) has the molecular formula C124H98F23N17O7S2 and a molecular weight of 2439.35 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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide
• PubChem CID: 161303340
• Molecular Formula: C124H98F23N17O7S2
• Molecular Weight: 2439.35 g/mol
• Exact Mass: 2437.69
• 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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide
• SMILES: 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.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2ccccc12)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2scnc2c1
• InChI: InChI=1S/C33H24F6N4O.C32H28F6N4O3S.C30H21F6N5OS.C29H25F5N4O2/c34-20-9-17(10-21(35)12-20)8-19(29-24(6-3-7-41-29)26-15-40-14-18-4-1-2-5-23(18)26)11-22(44)16-43-31-28(30(42-43)32(36)37)25-13-27(25)33(31,38)39;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;1-17-4-6-19(7-5-17)22-3-2-9-35-27(22)24(13-18-11-20(30)14-21(31)12-18)36-26(39)15-38-25-16-40-10-8-23(25)28(37-38)29(32,33)34/h1-7,9-10,12,14-15,19,25,27,32H,8,11,13,16H2;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);2-7,9,11-12,14,24H,8,10,13,15-16H2,1H3,(H,36,39)/t19-,25?,27?;19-,25?,26?;19?,20?,22-;24-/m1100/s1
• InChIKey: VHXJLVSEHLSYSH-AQIXIBSESA-N
• XLogP: 27.31
• TPSA: 287.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 35
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2439.35
LogP ≤ 5	27.31
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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide (CID 161303340) 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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide is 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.Cc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2COCC3)cc1.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cncc2ccccc12)Cn1nc(C(F)F)c2c1C(F)(F)C1CC21.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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide?

The InChIKey is VHXJLVSEHLSYSH-AQIXIBSESA-N. The full InChI is InChI=1S/C33H24F6N4O.C32H28F6N4O3S.C30H21F6N5OS.C29H25F5N4O2/c34-20-9-17(10-21(35)12-20)8-19(29-24(6-3-7-41-29)26-15-40-14-18-4-1-2-5-23(18)26)11-22(44)16-43-31-28(30(42-43)32(36)37)25-13-27(25)33(31,38)39;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;1-17-4-6-19(7-5-17)22-3-2-9-35-27(22)24(13-18-11-20(30)14-21(31)12-18)36-26(39)15-38-25-16-40-10-8-23(25)28(37-38)29(32,33)34/h1-7,9-10,12,14-15,19,25,27,32H,8,11,13,16H2;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);2-7,9,11-12,14,24H,8,10,13,15-16H2,1H3,(H,36,39)/t19-,25?,27?;19-,25?,26?;19?,20?,22-;24-/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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide has a molecular weight of 2439.35 g/mol, XLogP of 27.31, 35 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;(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-isoquinolin-4-yl-2-pyridinyl)pentan-2-one;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-(3,5-difluorophenyl)-1-[3-(4-methylphenyl)-2-pyridinyl]ethyl]-2-[3-(trifluoromethyl)-5,7-dihydro-4H-pyrano[4,3-d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 161303340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).