About N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide
N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (PubChem CID 159453000) has the molecular formula C171H156F20N26O16
and a molecular weight of 3211.25 g/mol. Its IUPAC name is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
Frequently Asked Questions
What is the IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The IUPAC name of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide (CID 159453000) is N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is C=C(N)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc(OCc3ncccn3)c3c2CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cc2[nH]nc3ccc(C(F)(F)F)cc23)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)Cn2nc3c(c2C(F)(F)OCc2ccccn2)CCCC3)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CCC(=O)N2C(=O)OC(C)(C)C)ccc1F.CNC(=O)c1cc(-c2cccnc2[C@H](Cc2cc(F)cc(F)c2)NC(=O)[C@@H]2CC[C@H](c3ccccc3)N2C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
The InChIKey is LTPRALSZCJRUNT-KTJBQDOFSA-N. The full InChI is InChI=1S/C37H33F5N6O3.C37H37F3N4O4.C35H32F3N7O2.C31H23F6N5O2.C31H31F3N4O5/c1-43-36(50)29-18-23(11-12-30(29)40)27-9-6-14-45-34(27)32(17-22-15-24(38)19-25(39)16-22)46-33(49)20-48-35(28-8-2-3-10-31(28)47-48)37(41,42)51-21-26-7-4-5-13-44-26;1-37(2,3)48-36(47)44-31(23-9-6-5-7-10-23)14-15-32(44)35(46)43-30(19-22-17-25(38)21-26(39)18-22)33-27(11-8-16-42-33)24-12-13-29(40)28(20-24)34(45)41-4;1-21(39)28-17-23(9-10-29(28)38)26-7-4-11-42-34(26)30(16-22-14-24(36)18-25(37)15-22)43-33(46)19-45-31-8-3-2-6-27(31)35(44-45)47-20-32-40-12-5-13-41-32;1-38-30(44)22-12-17(4-6-24(22)34)21-3-2-8-39-29(21)27(11-16-9-19(32)14-20(33)10-16)40-28(43)15-26-23-13-18(31(35,36)37)5-7-25(23)41-42-26;1-31(2,3)43-30(42)38-25(9-10-26(38)39)29(41)37-24(14-17-12-19(32)16-20(33)13-17)27-21(6-5-11-36-27)18-7-8-23(34)22(15-18)28(40)35-4/h4-7,9,11-16,18-19,32H,2-3,8,10,17,20-21H2,1H3,(H,43,50)(H,46,49);5-13,16-18,20-21,30-32H,14-15,19H2,1-4H3,(H,41,45)(H,43,46);4-5,7,9-15,17-18,30H,1-3,6,8,16,19-20,39H2,(H,43,46);2-10,12-14,27H,11,15H2,1H3,(H,38,44)(H,40,43)(H,41,42);5-8,11-13,15-16,24-25H,9-10,14H2,1-4H3,(H,35,40)(H,37,41)/t32-;30-,31+,32-;30-;27-;24-,25-/m00000/s1.
What are the key properties of N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide?
N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide has a molecular weight of 3211.25 g/mol, XLogP of 29.98, 46 rotatable bonds, 11 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[3-[3-(1-aminoethenyl)-4-fluorophenyl]-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl]-2-[3-(pyrimidin-2-ylmethoxy)-4,5,6,7-tetrahydroindazol-1-yl]acetamide;tert-butyl (2S)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-oxopyrrolidine-1-carboxylate;tert-butyl (2S,5R)-2-[[(1S)-2-(3,5-difluorophenyl)-1-[3-[4-fluoro-3-(methylcarbamoyl)phenyl]-2-pyridinyl]ethyl]carbamoyl]-5-phenylpyrrolidine-1-carboxylate;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[3-[difluoro(pyridin-2-ylmethoxy)methyl]-4,5,6,7-tetrahydroindazol-2-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide;5-[2-[(1S)-2-(3,5-difluorophenyl)-1-[[2-[5-(trifluoromethyl)-2H-indazol-3-yl]acetyl]amino]ethyl]-3-pyridinyl]-2-fluoro-N-methylbenzamide is sourced from PubChem (CID 159453000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).