N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one

C125H102BrF15N16O8S — CID 157498704

About N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one (PubChem CID 157498704) has the molecular formula C125H102BrF15N16O8S and a molecular weight of 2353.24 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
• PubChem CID: 157498704
• Molecular Formula: C125H102BrF15N16O8S
• Molecular Weight: 2353.24 g/mol
• Exact Mass: 2350.67
• IUPAC Name: N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one
• SMILES: C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(Br)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cn(S(C)(=O)=O)c3ccc(F)cc23)ccc1F.Cc1ccc(-c2nccnc2C(CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)cc1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)CCCN2
• InChI: InChI=1S/C32H26F4N4O4S.C31H24BrF3N4O.C31H26F6N6O.C31H26F2N2O2/c1-37-32(42)26-13-19(5-7-27(26)36)24-4-3-9-38-31(24)28(12-18-10-22(34)15-23(35)11-18)39-30(41)14-20-17-40(45(2,43)44)29-8-6-21(33)16-25(20)29;1-17(36)25-12-19(4-6-27(25)35)24-3-2-8-37-31(24)29(11-18-9-22(33)15-23(34)10-18)39-30(40)13-20-16-38-28-7-5-21(32)14-26(20)28;32-18-7-15(8-19(33)11-18)9-23(26-20(4-2-5-38-26)17-10-16-3-1-6-39-30(16)40-13-17)41-24(44)14-43-28-25(27(42-43)29(34)35)21-12-22(21)31(28,36)37;1-19-2-4-22(5-3-19)30-31(35-11-10-34-30)24(12-20-13-25(32)17-26(33)14-20)16-28(37)15-23-7-6-21-8-9-27(36)18-29(21)23/h3-11,13,15-17,28H,12,14H2,1-2H3,(H,37,42)(H,39,41);2-10,12,14-16,29,38H,1,11,13,36H2,(H,39,40);2,4-5,7-8,10-11,13,21-23,29H,1,3,6,9,12,14H2,(H,39,40)(H,41,44);2-5,7-11,13-14,17-18,24,36H,6,12,15-16H2,1H3/t28-;29-;21?,22?,23-;/m000./s1
• InChIKey: BYDKKQPGZOEBSK-NUFMXZDESA-N
• XLogP: 25.03
• TPSA: 341.77 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 33
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2353.24
LogP ≤ 5	25.03
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?

The IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one (CID 157498704) is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one.

What is the SMILES notation for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?

The canonical SMILES for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one is C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2c[nH]c3ccc(Br)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2cn(S(C)(=O)=O)c3ccc(F)cc23)ccc1F.Cc1ccc(-c2nccnc2C(CC(=O)CC2=CCc3ccc(O)cc32)Cc2cc(F)cc(F)c2)cc1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1cnc2c(c1)CCCN2.

What is the InChIKey of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?

The InChIKey is BYDKKQPGZOEBSK-NUFMXZDESA-N. The full InChI is InChI=1S/C32H26F4N4O4S.C31H24BrF3N4O.C31H26F6N6O.C31H26F2N2O2/c1-37-32(42)26-13-19(5-7-27(26)36)24-4-3-9-38-31(24)28(12-18-10-22(34)15-23(35)11-18)39-30(41)14-20-17-40(45(2,43)44)29-8-6-21(33)16-25(20)29;1-17(36)25-12-19(4-6-27(25)35)24-3-2-8-37-31(24)29(11-18-9-22(33)15-23(34)10-18)39-30(40)13-20-16-38-28-7-5-21(32)14-26(20)28;32-18-7-15(8-19(33)11-18)9-23(26-20(4-2-5-38-26)17-10-16-3-1-6-39-30(16)40-13-17)41-24(44)14-43-28-25(27(42-43)29(34)35)21-12-22(21)31(28,36)37;1-19-2-4-22(5-3-19)30-31(35-11-10-34-30)24(12-20-13-25(32)17-26(33)14-20)16-28(37)15-23-7-6-21-8-9-27(36)18-29(21)23/h3-11,13,15-17,28H,12,14H2,1-2H3,(H,37,42)(H,39,41);2-10,12,14-16,29,38H,1,11,13,36H2,(H,39,40);2,4-5,7-8,10-11,13,21-23,29H,1,3,6,9,12,14H2,(H,39,40)(H,41,44);2-5,7-11,13-14,17-18,24,36H,6,12,15-16H2,1H3/t28-;29-;21?,22?,23-;/m000./s1.

What are the key properties of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one?

N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one has a molecular weight of 2353.24 g/mol, XLogP of 25.03, 33 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-(5-bromo-1H-indol-3-yl)acetamide;2-[9-(difluoromethyl)-5,5-difluoro-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-3-yl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(5-fluoro-1-methylsulfonylindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-(3,5-difluorophenyl)-1-(6-hydroxy-3H-inden-1-yl)-4-[3-(4-methylphenyl)pyrazin-2-yl]pentan-2-one is sourced from PubChem (CID 157498704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).