N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

C122H96F22N18O9 — CID 161340414

About N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide

N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 161340414) has the molecular formula C122H96F22N18O9 and a molecular weight of 2376.18 g/mol. Its IUPAC name is N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• PubChem CID: 161340414
• Molecular Formula: C122H96F22N18O9
• Molecular Weight: 2376.18 g/mol
• Exact Mass: 2374.73
• IUPAC Name: N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
• SMILES: CC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3ccccc32)ccc1F.CCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3cc(F)ccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CNC3)ccc1F
• InChI: InChI=1S/C31H26F6N4O2.C31H22F6N4O2.C31H24F4N4O3.C29H24F6N6O2/c1-2-43-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(42)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37;1-17(42)24-14-19(8-9-25(24)34)22-6-4-10-38-29(22)26(13-18-11-20(32)15-21(33)12-18)39-28(43)16-41-27-7-3-2-5-23(27)30(40-41)31(35,36)37;1-36-30(41)24-12-17(4-7-25(24)35)21-3-2-8-37-29(21)27(11-16-9-19(33)13-20(34)10-16)38-28(40)15-23-22-6-5-18(32)14-26(22)39-31(23)42;1-36-28(43)20-10-16(4-5-22(20)32)19-3-2-6-38-26(19)23(9-15-7-17(30)11-18(31)8-15)39-25(42)14-41-24-13-37-12-21(24)27(40-41)29(33,34)35/h3-11,13,22-24,30H,2,12,14-15H2,1H3,(H,39,42);2-12,14-15,26H,13,16H2,1H3,(H,39,43);2-10,12-14,23,27H,11,15H2,1H3,(H,36,41)(H,38,40)(H,39,42);2-8,10-11,23,37H,9,12-14H2,1H3,(H,36,43)(H,39,42)/t22?,23?,24-;26-;23?,27-;23-/m0000/s1
• InChIKey: VMOWPPCHNKTBQP-JSWNFDGFSA-N
• XLogP: 23.34
• TPSA: 347.05 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 34
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2376.18
LogP ≤ 5	23.34
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The IUPAC name of N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 161340414) is N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.

What is the SMILES notation for N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The canonical SMILES for N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is CC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3ccccc32)ccc1F.CCOc1ccc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)F)c3c2C(F)(F)C2CC32)cc1.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)CC2C(=O)Nc3cc(F)ccc32)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)F)c3c2CNC3)ccc1F.

What is the InChIKey of N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

The InChIKey is VMOWPPCHNKTBQP-JSWNFDGFSA-N. The full InChI is InChI=1S/C31H26F6N4O2.C31H22F6N4O2.C31H24F4N4O3.C29H24F6N6O2/c1-2-43-20-7-5-17(6-8-20)21-4-3-9-38-27(21)24(12-16-10-18(32)13-19(33)11-16)39-25(42)15-41-29-26(28(40-41)30(34)35)22-14-23(22)31(29,36)37;1-17(42)24-14-19(8-9-25(24)34)22-6-4-10-38-29(22)26(13-18-11-20(32)15-21(33)12-18)39-28(43)16-41-27-7-3-2-5-23(27)30(40-41)31(35,36)37;1-36-30(41)24-12-17(4-7-25(24)35)21-3-2-8-37-29(21)27(11-16-9-19(33)13-20(34)10-16)38-28(40)15-23-22-6-5-18(32)14-26(22)39-31(23)42;1-36-28(43)20-10-16(4-5-22(20)32)19-3-2-6-38-26(19)23(9-15-7-17(30)11-18(31)8-15)39-25(42)14-41-24-13-37-12-21(24)27(40-41)29(33,34)35/h3-11,13,22-24,30H,2,12,14-15H2,1H3,(H,39,42);2-12,14-15,26H,13,16H2,1H3,(H,39,43);2-10,12-14,23,27H,11,15H2,1H3,(H,36,41)(H,38,40)(H,39,42);2-8,10-11,23,37H,9,12-14H2,1H3,(H,36,43)(H,39,42)/t22?,23?,24-;26-;23?,27-;23-/m0000/s1.

What are the key properties of N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?

N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 2376.18 g/mol, XLogP of 23.34, 34 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(trifluoromethyl)indazol-1-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-(4-ethoxyphenyl)-2-pyridinyl]ethyl]acetamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-(6-fluoro-2-oxo-1,3-dihydroindol-3-yl)acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-(trifluoromethyl)-5,6-dihydro-4H-pyrrolo[3,4-d]pyrazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 161340414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).