1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide

C126H98ClF19N15O8S+ — CID 160801261

About 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide

1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide (PubChem CID 160801261) has the molecular formula C126H98ClF19N15O8S+ and a molecular weight of 2378.75 g/mol. Its IUPAC name is 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide
• PubChem CID: 160801261
• Molecular Formula: C126H98ClF19N15O8S+
• Molecular Weight: 2378.75 g/mol
• Exact Mass: 2376.68
• IUPAC Name: 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide
• SMILES: C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)ccc1Cl.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccc(S(C)(=O)=O)cc2)c1.O=C(C[n+]1cc(C(F)F)c2n1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2nccnc2c1
• InChI: InChI=1S/C32H25ClF3N3O.C32H23F8N3O3.C31H22F6N6O.C31H27F2N3O3S/c1-18(37)28-14-20(4-6-30(28)33)27-3-2-8-38-32(27)21(9-19-10-24(35)15-25(36)11-19)12-26(40)13-22-17-39-31-7-5-23(34)16-29(22)31;1-16(44)24-13-18(4-5-25(24)35)23-3-2-8-41-28(23)19(9-17-10-20(33)14-21(34)11-17)12-22(45)15-43-29-26(46)6-7-31(36,37)27(29)30(42-43)32(38,39)40;32-18-8-16(9-19(33)12-18)10-26(28-20(2-1-5-40-28)17-3-4-24-25(11-17)39-7-6-38-24)41-27(44)15-42-14-22(30(34)35)29-21-13-23(21)31(36,37)43(29)42;1-19-12-20(14-24(33)13-19)15-29(36-30(37)16-22-18-35-28-10-7-23(32)17-27(22)28)31-26(4-3-11-34-31)21-5-8-25(9-6-21)40(2,38)39/h2-8,10-11,14-17,21,39H,1,9,12-13,37H2;2-5,8,10-11,13-14,19H,6-7,9,12,15H2,1H3;1-9,11-12,14,21,23,26,30H,10,13,15H2;3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37)/p+1/t21-;19-;21?,23?,26-;29-/m1100/s1
• InChIKey: IJWCDTPUTNATFN-AWQPQZDPSA-O
• XLogP: 27.02
• TPSA: 322.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 34
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2378.75
LogP ≤ 5	27.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide?

The IUPAC name of 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide (CID 160801261) is 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide.

What is the SMILES notation for 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide?

The canonical SMILES for 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cc2c[nH]c3ccc(F)cc23)Cc2cc(F)cc(F)c2)ccc1Cl.CC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(=O)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.Cc1cc(F)cc(C[C@H](NC(=O)Cc2c[nH]c3ccc(F)cc23)c2ncccc2-c2ccc(S(C)(=O)=O)cc2)c1.O=C(C[n+]1cc(C(F)F)c2n1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2nccnc2c1.

What is the InChIKey of 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide?

The InChIKey is IJWCDTPUTNATFN-AWQPQZDPSA-O. The full InChI is InChI=1S/C32H25ClF3N3O.C32H23F8N3O3.C31H22F6N6O.C31H27F2N3O3S/c1-18(37)28-14-20(4-6-30(28)33)27-3-2-8-38-32(27)21(9-19-10-24(35)15-25(36)11-19)12-26(40)13-22-17-39-31-7-5-23(34)16-29(22)31;1-16(44)24-13-18(4-5-25(24)35)23-3-2-8-41-28(23)19(9-17-10-20(33)14-21(34)11-17)12-22(45)15-43-29-26(46)6-7-31(36,37)27(29)30(42-43)32(38,39)40;32-18-8-16(9-19(33)12-18)10-26(28-20(2-1-5-40-28)17-3-4-24-25(11-17)39-7-6-38-24)41-27(44)15-42-14-22(30(34)35)29-21-13-23(21)31(36,37)43(29)42;1-19-12-20(14-24(33)13-19)15-29(36-30(37)16-22-18-35-28-10-7-23(32)17-27(22)28)31-26(4-3-11-34-31)21-5-8-25(9-6-21)40(2,38)39/h2-8,10-11,14-17,21,39H,1,9,12-13,37H2;2-5,8,10-11,13-14,19H,6-7,9,12,15H2,1H3;1-9,11-12,14,21,23,26,30H,10,13,15H2;3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37)/p+1/t21-;19-;21?,23?,26-;29-/m1100/s1.

What are the key properties of 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide?

1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide has a molecular weight of 2378.75 g/mol, XLogP of 27.02, 34 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R)-4-[3-(3-acetyl-4-fluorophenyl)-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,4-difluoro-3-(trifluoromethyl)-5,6-dihydroindazol-7-one;(4R)-4-[3-[3-(1-aminoethenyl)-4-chlorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-(5-fluoro-1H-indol-3-yl)pentan-2-one;2-[9-(difluoromethyl)-5,5-difluoro-6-aza-7-azoniatricyclo[4.3.0.02,4]nona-1(9),7-dien-7-yl]-N-[(1S)-2-(3,5-difluorophenyl)-1-(3-quinoxalin-6-yl-2-pyridinyl)ethyl]acetamide;2-(5-fluoro-1H-indol-3-yl)-N-[(1S)-2-(3-fluoro-5-methylphenyl)-1-[3-(4-methylsulfonylphenyl)-2-pyridinyl]ethyl]acetamide is sourced from PubChem (CID 160801261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).