1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one

C179H151F50N31O14 — CID 162042507

IUPAC1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one
SMILESCC(=O)c1cc(-c2cnc(N3CCC(O)CC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NC3CCOC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCN3CCCC3=O)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCN3CCNC3=O)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCn3ccnn3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C37H32F10N6O3.C36H31F10N7O3.C36H31F10N5O3.C35H28F10N8O2.C35H29F10N5O3/c1-19(54)26-15-21(4-5-28(26)40)27-17-49-34(48-8-10-52-9-2-3-29(52)56)50-31(27)22(11-20-12-23(38)16-24(39)13-20)14-25(55)18-53-33-30(32(51-53)37(45,46)47)35(41,42)6-7-36(33,43)44;1-18(54)25-14-20(2-3-27(25)39)26-16-49-32(47-6-8-52-9-7-48-33(52)56)50-29(26)21(10-19-11-22(37)15-23(38)12-19)13-24(55)17-53-31-28(30(51-53)36(44,45)46)34(40,41)4-5-35(31,42)43;1-18(52)26-14-20(2-3-28(26)39)27-16-47-33(50-8-4-24(53)5-9-50)48-30(27)21(10-19-11-22(37)15-23(38)12-19)13-25(54)17-51-32-29(31(49-51)36(44,45)46)34(40,41)6-7-35(32,42)43;1-18(54)25-14-20(2-3-27(25)38)26-16-47-32(46-6-8-52-9-7-48-51-52)49-29(26)21(10-19-11-22(36)15-23(37)12-19)13-24(55)17-53-31-28(30(50-53)35(43,44)45)33(39,40)4-5-34(31,41)42;1-17(51)25-12-19(2-3-27(25)38)26-14-46-32(47-23-4-7-53-16-23)48-29(26)20(8-18-9-21(36)13-22(37)10-18)11-24(52)15-50-31-28(30(49-50)35(43,44)45)33(39,40)5-6-34(31,41)42/h4-5,12-13,15-17,22H,2-3,6-11,14,18H2,1H3,(H,48,49,50);2-3,11-12,14-16,21H,4-10,13,17H2,1H3,(H,48,56)(H,47,49,50);2-3,11-12,14-16,21,24,53H,4-10,13,17H2,1H3;2-3,7,9,11-12,14-16,21H,4-6,8,10,13,17H2,1H3,(H,46,47,49);2-3,9-10,12-14,20,23H,4-8,11,15-16H2,1H3,(H,46,47,48)/t22-;3*21-;20-,23?/m11111/s1
InChIKeyYXLSAFMZQDALJF-BHSYDEOPSA-N
MW3910.28 g/mol
LogP39.05
Rot. Bonds60

About 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one

1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one (PubChem CID 162042507) has the molecular formula C179H151F50N31O14 and a molecular weight of 3910.28 g/mol. Its IUPAC name is 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one.

Molecular Properties

Compound Name1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one
PubChem CID162042507
Molecular FormulaC179H151F50N31O14
Molecular Weight3910.28 g/mol
Exact Mass3908.13
IUPAC Name1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one
SMILESCC(=O)c1cc(-c2cnc(N3CCC(O)CC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NC3CCOC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCN3CCCC3=O)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCN3CCNC3=O)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCn3ccnn3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C37H32F10N6O3.C36H31F10N7O3.C36H31F10N5O3.C35H28F10N8O2.C35H29F10N5O3/c1-19(54)26-15-21(4-5-28(26)40)27-17-49-34(48-8-10-52-9-2-3-29(52)56)50-31(27)22(11-20-12-23(38)16-24(39)13-20)14-25(55)18-53-33-30(32(51-53)37(45,46)47)35(41,42)6-7-36(33,43)44;1-18(54)25-14-20(2-3-27(25)39)26-16-49-32(47-6-8-52-9-7-48-33(52)56)50-29(26)21(10-19-11-22(37)15-23(38)12-19)13-24(55)17-53-31-28(30(51-53)36(44,45)46)34(40,41)4-5-35(31,42)43;1-18(52)26-14-20(2-3-28(26)39)27-16-47-33(50-8-4-24(53)5-9-50)48-30(27)21(10-19-11-22(37)15-23(38)12-19)13-25(54)17-51-32-29(31(49-51)36(44,45)46)34(40,41)6-7-35(32,42)43;1-18(54)25-14-20(2-3-27(25)38)26-16-47-32(46-6-8-52-9-7-48-51-52)49-29(26)21(10-19-11-22(36)15-23(37)12-19)13-24(55)17-53-31-28(30(50-53)35(43,44)45)33(39,40)4-5-34(31,41)42;1-17(51)25-12-19(2-3-27(25)38)26-14-46-32(47-23-4-7-53-16-23)48-29(26)20(8-18-9-21(36)13-22(37)10-18)11-24(52)15-50-31-28(30(49-50)35(43,44)45)33(39,40)5-6-34(31,41)42/h4-5,12-13,15-17,22H,2-3,6-11,14,18H2,1H3,(H,48,49,50);2-3,11-12,14-16,21H,4-10,13,17H2,1H3,(H,48,56)(H,47,49,50);2-3,11-12,14-16,21,24,53H,4-10,13,17H2,1H3;2-3,7,9,11-12,14-16,21H,4-6,8,10,13,17H2,1H3,(H,46,47,49);2-3,9-10,12-14,20,23H,4-8,11,15-16H2,1H3,(H,46,47,48)/t22-;3*21-;20-,23?/m11111/s1
InChIKeyYXLSAFMZQDALJF-BHSYDEOPSA-N
XLogP39.05
TPSA552.88 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds60
Heavy Atoms274
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003910.28
LogP ≤ 539.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Analyze 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one?
The IUPAC name of 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one (CID 162042507) is 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one.
What is the SMILES notation for 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one?
The canonical SMILES for 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one is CC(=O)c1cc(-c2cnc(N3CCC(O)CC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NC3CCOC3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCN3CCCC3=O)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCN3CCNC3=O)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.CC(=O)c1cc(-c2cnc(NCCn3ccnn3)nc2[C@@H](CC(=O)Cn2nc(C(F)(F)F)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F.
What is the InChIKey of 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one?
The InChIKey is YXLSAFMZQDALJF-BHSYDEOPSA-N. The full InChI is InChI=1S/C37H32F10N6O3.C36H31F10N7O3.C36H31F10N5O3.C35H28F10N8O2.C35H29F10N5O3/c1-19(54)26-15-21(4-5-28(26)40)27-17-49-34(48-8-10-52-9-2-3-29(52)56)50-31(27)22(11-20-12-23(38)16-24(39)13-20)14-25(55)18-53-33-30(32(51-53)37(45,46)47)35(41,42)6-7-36(33,43)44;1-18(54)25-14-20(2-3-27(25)39)26-16-49-32(47-6-8-52-9-7-48-33(52)56)50-29(26)21(10-19-11-22(37)15-23(38)12-19)13-24(55)17-53-31-28(30(51-53)36(44,45)46)34(40,41)4-5-35(31,42)43;1-18(52)26-14-20(2-3-28(26)39)27-16-47-33(50-8-4-24(53)5-9-50)48-30(27)21(10-19-11-22(37)15-23(38)12-19)13-25(54)17-51-32-29(31(49-51)36(44,45)46)34(40,41)6-7-35(32,42)43;1-18(54)25-14-20(2-3-27(25)38)26-16-47-32(46-6-8-52-9-7-48-51-52)49-29(26)21(10-19-11-22(36)15-23(37)12-19)13-24(55)17-53-31-28(30(50-53)35(43,44)45)33(39,40)4-5-34(31,41)42;1-17(51)25-12-19(2-3-27(25)38)26-14-46-32(47-23-4-7-53-16-23)48-29(26)20(8-18-9-21(36)13-22(37)10-18)11-24(52)15-50-31-28(30(49-50)35(43,44)45)33(39,40)5-6-34(31,41)42/h4-5,12-13,15-17,22H,2-3,6-11,14,18H2,1H3,(H,48,49,50);2-3,11-12,14-16,21H,4-10,13,17H2,1H3,(H,48,56)(H,47,49,50);2-3,11-12,14-16,21,24,53H,4-10,13,17H2,1H3;2-3,7,9,11-12,14-16,21H,4-6,8,10,13,17H2,1H3,(H,46,47,49);2-3,9-10,12-14,20,23H,4-8,11,15-16H2,1H3,(H,46,47,48)/t22-;3*21-;20-,23?/m11111/s1.
What are the key properties of 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one?
1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one has a molecular weight of 3910.28 g/mol, XLogP of 39.05, 60 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-1-(3,5-difluorophenyl)-4-oxo-5-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-yl]pyrimidin-2-yl]amino]ethyl]pyrrolidin-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(4-hydroxypiperidin-1-yl)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-5-(3,5-difluorophenyl)-1-[4,4,7,7-tetrafluoro-3-(trifluoromethyl)-5,6-dihydroindazol-1-yl]pentan-2-one is sourced from PubChem (CID 162042507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).