(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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide

C125H102F16N14O9S2 — CID 162073026

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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (PubChem CID 162073026) has the molecular formula C125H102F16N14O9S2 and a molecular weight of 2312.38 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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
• PubChem CID: 162073026
• Molecular Formula: C125H102F16N14O9S2
• Molecular Weight: 2312.38 g/mol
• Exact Mass: 2310.71
• 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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide
• SMILES: CCS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.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)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccc(OC(F)(F)F)cc2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cnc3[nH]ccc3c2)c1
• InChI: InChI=1S/C32H27F6N3O3S.C31H24F5N3O2.C31H26F3N3O3S.C31H25F2N5O/c1-2-45(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;1-18-11-19(13-23(33)12-18)14-28(39-29(40)15-21-17-38-27-9-6-22(32)16-26(21)27)30-25(3-2-10-37-30)20-4-7-24(8-5-20)41-31(34,35)36;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;1-18-9-19(11-24(33)10-18)12-28(38-29(39)14-22-16-36-27-5-4-23(32)15-26(22)27)30-25(3-2-7-34-30)21-13-20-6-8-35-31(20)37-17-21/h3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3;2-13,16-17,28,38H,14-15H2,1H3,(H,39,40);2-9,11-12,15-18,21,35,37H,10,13-14H2,1H3;2-11,13,15-17,28,36H,12,14H2,1H3,(H,35,37)(H,38,39)/t19-,25?,26?;28-;21-;28-/m1010/s1
• InChIKey: ZBIOHPNVUGTEKR-BVQXOBAWSA-N
• XLogP: 26.93
• TPSA: 327.31 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2312.38
LogP ≤ 5	26.93
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	16

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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide (CID 162073026) 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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide is CCS(=O)(=O)c1ccc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)Cc2cc(F)cc(F)c2)cc1.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)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccc(OC(F)(F)F)cc2)c1.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2cnc3[nH]ccc3c2)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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide?

The InChIKey is ZBIOHPNVUGTEKR-BVQXOBAWSA-N. The full InChI is InChI=1S/C32H27F6N3O3S.C31H24F5N3O2.C31H26F3N3O3S.C31H25F2N5O/c1-2-45(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;1-18-11-19(13-23(33)12-18)14-28(39-29(40)15-21-17-38-27-9-6-22(32)16-26(21)27)30-25(3-2-10-37-30)20-4-7-24(8-5-20)41-31(34,35)36;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;1-18-9-19(11-24(33)10-18)12-28(38-29(39)14-22-16-36-27-5-4-23(32)15-26(22)27)30-25(3-2-7-34-30)21-13-20-6-8-35-31(20)37-17-21/h3-9,11-12,14,19,25-26,31H,2,10,13,15-16H2,1H3;2-13,16-17,28,38H,14-15H2,1H3,(H,39,40);2-9,11-12,15-18,21,35,37H,10,13-14H2,1H3;2-11,13,15-17,28,36H,12,14H2,1H3,(H,35,37)(H,38,39)/t19-,25?,26?;28-;21-;28-/m1010/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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide has a molecular weight of 2312.38 g/mol, XLogP of 26.93, 36 rotatable bonds, 7 hydrogen bond donors, and 16 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;3-[2-[(2R)-1-(3,5-difluorophenyl)-5-(5-fluoro-1H-indol-3-yl)-4-oxopentan-2-yl]-3-pyridinyl]-N-methylbenzenesulfonamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-2-pyridinyl]ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 162073026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).