About 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide
1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 160563921) has the molecular formula C151H125F21N24O10
and a molecular weight of 2834.78 g/mol. Its IUPAC name is 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide.
Frequently Asked Questions
What is the IUPAC name of 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide (CID 160563921) is 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide is C=C(N)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2[nH]c(=O)c3c2CCCC3)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)c2ccccc2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@H]2CCC(=O)N2)ccc1F.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1ccc2cccnc2c1.O=C(Cn1nc(C(F)F)c2c1C(F)(F)C1CC21)N[C@@H](Cc1cc(F)cc(F)c1)c1ncncc1-c1cccc2c1N=CC2.
What is the InChIKey of 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is QZRGMDPLNIKGAG-OCTXMYBPSA-N. The full InChI is InChI=1S/C33H29F3N4O3.C31H22F6N6O.C31H29F3N4O2.C30H22F6N6O.C26H23F3N4O3/c1-37-31(41)26-18-22(11-12-27(26)36)25-9-5-13-38-30(25)28(17-20-15-23(34)19-24(35)16-20)39-32(42)29-10-6-14-40(29)33(43)21-7-3-2-4-8-21;32-18-6-15(7-19(33)10-18)8-24(27-21(12-38-14-40-27)17-4-3-16-2-1-5-39-23(16)9-17)41-25(44)13-43-29-26(28(42-43)30(34)35)20-11-22(20)31(29,36)37;1-18(35)27-15-20(8-9-28(27)34)25-6-4-10-36-30(25)21(11-19-12-22(32)16-23(33)13-19)14-24(39)17-38-29-7-3-2-5-26(29)31(40)37-38;31-16-6-14(7-17(32)9-16)8-22(26-20(11-37-13-39-26)18-3-1-2-15-4-5-38-25(15)18)40-23(43)12-42-28-24(27(41-42)29(33)34)19-10-21(19)30(28,35)36;1-30-25(35)19-12-15(4-5-20(19)29)18-3-2-8-31-24(18)22(11-14-9-16(27)13-17(28)10-14)33-26(36)21-6-7-23(34)32-21/h2-5,7-9,11-13,15-16,18-19,28-29H,6,10,14,17H2,1H3,(H,37,41)(H,39,42);1-7,9-10,12,14,20,22,24,30H,8,11,13H2,(H,41,44);4,6,8-10,12-13,15-16,21H,1-3,5,7,11,14,17,35H2,(H,37,40);1-3,5-7,9,11,13,19,21-22,29H,4,8,10,12H2,(H,40,43);2-5,8-10,12-13,21-22H,6-7,11H2,1H3,(H,30,35)(H,32,34)(H,33,36)/t28-,29?;20?,22?,24-;21-;19?,21?,22-;21-,22+/m00101/s1.
What are the key properties of 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide?
1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 2834.78 g/mol, XLogP of 26.42, 40 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-2-oxopentyl]-4,5,6,7-tetrahydro-2H-indazol-3-one;1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;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-[5-(3H-indol-7-yl)pyrimidin-4-yl]ethyl]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-(5-quinolin-7-ylpyrimidin-4-yl)ethyl]acetamide;(2R)-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 160563921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).