About 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 159077744) has the molecular formula C167H145F22N25O14
and a molecular weight of 3144.11 g/mol. Its IUPAC name is 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.
Frequently Asked Questions
What is the IUPAC name of 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 159077744) is 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1C(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1ncccc1-c1ccc(F)c(C(=O)NC)c1.CNC(=O)c1cc(-c2cccnc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)cc2C2=CCCC2)Cc2cc(F)cc(F)c2)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)C2CCCN2C(=O)c2ccccc2)ccc1F.NC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(C(F)(F)OCc3ccccn3)c3c2CCCC3)ccc1OCc1ccccn1.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-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KALQUKMTBGBXTJ-IUFGHDJCSA-N. The full InChI is InChI=1S/C42H37F4N7O4.C33H28F6N4O2.C33H29F3N4O3.C30H22F6N6O.C29H29F3N4O4/c43-28-18-26(19-29(44)22-28)20-35(39-32(11-7-17-50-39)27-13-14-37(34(21-27)41(47)55)56-24-30-8-3-5-15-48-30)51-38(54)23-53-36-12-2-1-10-33(36)40(52-53)42(45,46)57-25-31-9-4-6-16-49-31;1-40-32(45)27-15-21(8-9-28(27)36)26-7-4-10-41-31(26)22(11-19-12-23(34)16-24(35)13-19)14-25(44)18-43-29(20-5-2-3-6-20)17-30(42-43)33(37,38)39;1-37-31(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;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;1-3-40-29(39)36-11-5-7-25(36)28(38)35-24(14-17-12-19(30)16-20(31)13-17)26-21(6-4-10-34-26)18-8-9-23(32)22(15-18)27(37)33-2/h3-9,11,13-19,21-22,35H,1-2,10,12,20,23-25H2,(H2,47,55)(H,51,54);4-5,7-10,12-13,15-17,22H,2-3,6,11,14,18H2,1H3,(H,40,45);2-5,7-9,11-13,15-16,18-19,28-29H,6,10,14,17H2,1H3,(H,37,41)(H,39,42);1-3,5-7,9,11,13,19,21-22,29H,4,8,10,12H2,(H,40,43);4,6,8-10,12-13,15-16,24-25H,3,5,7,11,14H2,1-2H3,(H,33,37)(H,35,38)/t35-;22-;28-,29?;19?,21?,22-;24-,25?/m01000/s1.
What are the key properties of 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?
1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 3144.11 g/mol, XLogP of 30.13, 49 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-N-[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]pyrrolidine-2-carboxamide;5-[2-[(2R)-5-[5-(cyclopenten-1-yl)-3-(trifluoromethyl)pyrazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;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;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-1-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-(pyridin-2-ylmethoxy)benzamide;ethyl 2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 159077744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).