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;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-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 — IUPAC name, SMILES, InChIKey & properties

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;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-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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;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-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;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-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 161360196) has the molecular formula C94H72F16N12O7S and a molecular weight of 1817.72 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;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-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;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-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	161360196
Molecular Formula	C94H72F16N12O7S
Molecular Weight	1817.72 g/mol
Exact Mass	1816.51
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;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-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	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(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc2nccnc2c1
InChI	InChI=1S/C32H23F8N3O3.C31H22F6N6O.C31H27F2N3O3S/c1-16(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;32-17-8-15(9-18(33)12-17)10-24(27-19(2-1-5-40-27)16-3-4-22-23(11-16)39-7-6-38-22)41-25(44)14-43-29-26(28(42-43)30(34)35)20-13-21(20)31(29,36)37;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/h2-5,8,10-11,13-14,19H,6-7,9,12,15H2,1H3;1-9,11-12,20-21,24,30H,10,13-14H2,(H,41,44);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37)/t19-;20?,21?,24-;29-/m100/s1
InChIKey	VPBKVZLDLRGKJE-NZYICQRVSA-N
XLogP	19.91
TPSA	259.43 Å²
H-Bond Donors	3
H-Bond Acceptors	16
Rotatable Bonds	25
Heavy Atoms	130
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1817.72
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Analyze 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;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-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 with MolForge

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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;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-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;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-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 161360196) 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;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-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;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-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;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-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 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(Cn1nc(C(F)F)c2c1C(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;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-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 VPBKVZLDLRGKJE-NZYICQRVSA-N. The full InChI is InChI=1S/C32H23F8N3O3.C31H22F6N6O.C31H27F2N3O3S/c1-16(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;32-17-8-15(9-18(33)12-17)10-24(27-19(2-1-5-40-27)16-3-4-22-23(11-16)39-7-6-38-22)41-25(44)14-43-29-26(28(42-43)30(34)35)20-13-21(20)31(29,36)37;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/h2-5,8,10-11,13-14,19H,6-7,9,12,15H2,1H3;1-9,11-12,20-21,24,30H,10,13-14H2,(H,41,44);3-14,17-18,29,35H,15-16H2,1-2H3,(H,36,37)/t19-;20?,21?,24-;29-/m100/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;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-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?

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;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-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 161360196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).