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

C179H156F45N31O14 — CID 160658871

IUPAC1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
SMILESCC(=O)c1cc(-c2cnc(N3CCC(O)CC3)nc2[C@@H](CC(=O)Cn2nc(C(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)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)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)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)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C37H33F9N6O3.C36H32F9N7O3.C36H32F9N5O3.C35H29F9N8O2.C35H30F9N5O3/c1-19(53)26-15-21(4-5-28(26)40)27-17-48-35(47-8-10-51-9-2-3-29(51)55)49-31(27)22(11-20-12-23(38)16-24(39)13-20)14-25(54)18-52-33-30(32(50-52)34(41)42)36(43,44)6-7-37(33,45)46;1-18(53)25-14-20(2-3-27(25)39)26-16-48-33(46-6-8-51-9-7-47-34(51)55)49-29(26)21(10-19-11-22(37)15-23(38)12-19)13-24(54)17-52-31-28(30(50-52)32(40)41)35(42,43)4-5-36(31,44)45;1-18(51)26-14-20(2-3-28(26)39)27-16-46-34(49-8-4-24(52)5-9-49)47-30(27)21(10-19-11-22(37)15-23(38)12-19)13-25(53)17-50-32-29(31(48-50)33(40)41)35(42,43)6-7-36(32,44)45;1-18(53)25-14-20(2-3-27(25)38)26-16-46-33(45-6-8-51-9-7-47-50-51)48-29(26)21(10-19-11-22(36)15-23(37)12-19)13-24(54)17-52-31-28(30(49-52)32(39)40)34(41,42)4-5-35(31,43)44;1-17(50)25-12-19(2-3-27(25)38)26-14-45-33(46-23-4-7-52-16-23)47-29(26)20(8-18-9-21(36)13-22(37)10-18)11-24(51)15-49-31-28(30(48-49)32(39)40)34(41,42)5-6-35(31,43)44/h4-5,12-13,15-17,22,34H,2-3,6-11,14,18H2,1H3,(H,47,48,49);2-3,11-12,14-16,21,32H,4-10,13,17H2,1H3,(H,47,55)(H,46,48,49);2-3,11-12,14-16,21,24,33,52H,4-10,13,17H2,1H3;2-3,7,9,11-12,14-16,21,32H,4-6,8,10,13,17H2,1H3,(H,45,46,48);2-3,9-10,12-14,20,23,32H,4-8,11,15-16H2,1H3,(H,45,46,47)/t22-;3*21-;20-,23?/m11111/s1
InChIKeyRLKGJZSNEXEWCT-BHSYDEOPSA-N
MW3820.33 g/mol
LogP38.64
Rot. Bonds65

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

1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (PubChem CID 160658871) has the molecular formula C179H156F45N31O14 and a molecular weight of 3820.33 g/mol. Its IUPAC name is 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.

Molecular Properties

Compound Name1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
PubChem CID160658871
Molecular FormulaC179H156F45N31O14
Molecular Weight3820.33 g/mol
Exact Mass3818.17
IUPAC Name1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one
SMILESCC(=O)c1cc(-c2cnc(N3CCC(O)CC3)nc2[C@@H](CC(=O)Cn2nc(C(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)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)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)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)c3c2C(F)(F)CCC3(F)F)Cc2cc(F)cc(F)c2)ccc1F
InChIInChI=1S/C37H33F9N6O3.C36H32F9N7O3.C36H32F9N5O3.C35H29F9N8O2.C35H30F9N5O3/c1-19(53)26-15-21(4-5-28(26)40)27-17-48-35(47-8-10-51-9-2-3-29(51)55)49-31(27)22(11-20-12-23(38)16-24(39)13-20)14-25(54)18-52-33-30(32(50-52)34(41)42)36(43,44)6-7-37(33,45)46;1-18(53)25-14-20(2-3-27(25)39)26-16-48-33(46-6-8-51-9-7-47-34(51)55)49-29(26)21(10-19-11-22(37)15-23(38)12-19)13-24(54)17-52-31-28(30(50-52)32(40)41)35(42,43)4-5-36(31,44)45;1-18(51)26-14-20(2-3-28(26)39)27-16-46-34(49-8-4-24(52)5-9-49)47-30(27)21(10-19-11-22(37)15-23(38)12-19)13-25(53)17-50-32-29(31(48-50)33(40)41)35(42,43)6-7-36(32,44)45;1-18(53)25-14-20(2-3-27(25)38)26-16-46-33(45-6-8-51-9-7-47-50-51)48-29(26)21(10-19-11-22(36)15-23(37)12-19)13-24(54)17-52-31-28(30(49-52)32(39)40)34(41,42)4-5-35(31,43)44;1-17(50)25-12-19(2-3-27(25)38)26-14-45-33(46-23-4-7-52-16-23)47-29(26)20(8-18-9-21(36)13-22(37)10-18)11-24(51)15-49-31-28(30(48-49)32(39)40)34(41,42)5-6-35(31,43)44/h4-5,12-13,15-17,22,34H,2-3,6-11,14,18H2,1H3,(H,47,48,49);2-3,11-12,14-16,21,32H,4-10,13,17H2,1H3,(H,47,55)(H,46,48,49);2-3,11-12,14-16,21,24,33,52H,4-10,13,17H2,1H3;2-3,7,9,11-12,14-16,21,32H,4-6,8,10,13,17H2,1H3,(H,45,46,48);2-3,9-10,12-14,20,23,32H,4-8,11,15-16H2,1H3,(H,45,46,47)/t22-;3*21-;20-,23?/m11111/s1
InChIKeyRLKGJZSNEXEWCT-BHSYDEOPSA-N
XLogP38.64
TPSA552.88 Ų
H-Bond Donors6
H-Bond Acceptors42
Rotatable Bonds65
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003820.33
LogP ≤ 538.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1042

Analyze 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)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)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?
The IUPAC name of 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one (CID 160658871) is 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one.
What is the SMILES notation for 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?
The canonical SMILES for 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is CC(=O)c1cc(-c2cnc(N3CCC(O)CC3)nc2[C@@H](CC(=O)Cn2nc(C(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)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)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)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)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)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?
The InChIKey is RLKGJZSNEXEWCT-BHSYDEOPSA-N. The full InChI is InChI=1S/C37H33F9N6O3.C36H32F9N7O3.C36H32F9N5O3.C35H29F9N8O2.C35H30F9N5O3/c1-19(53)26-15-21(4-5-28(26)40)27-17-48-35(47-8-10-51-9-2-3-29(51)55)49-31(27)22(11-20-12-23(38)16-24(39)13-20)14-25(54)18-52-33-30(32(50-52)34(41)42)36(43,44)6-7-37(33,45)46;1-18(53)25-14-20(2-3-27(25)39)26-16-48-33(46-6-8-51-9-7-47-34(51)55)49-29(26)21(10-19-11-22(37)15-23(38)12-19)13-24(54)17-52-31-28(30(50-52)32(40)41)35(42,43)4-5-36(31,44)45;1-18(51)26-14-20(2-3-28(26)39)27-16-46-34(49-8-4-24(52)5-9-49)47-30(27)21(10-19-11-22(37)15-23(38)12-19)13-25(53)17-50-32-29(31(48-50)33(40)41)35(42,43)6-7-36(32,44)45;1-18(53)25-14-20(2-3-27(25)38)26-16-46-33(45-6-8-51-9-7-47-50-51)48-29(26)21(10-19-11-22(36)15-23(37)12-19)13-24(54)17-52-31-28(30(49-52)32(39)40)34(41,42)4-5-35(31,43)44;1-17(50)25-12-19(2-3-27(25)38)26-14-45-33(46-23-4-7-52-16-23)47-29(26)20(8-18-9-21(36)13-22(37)10-18)11-24(51)15-49-31-28(30(48-49)32(39)40)34(41,42)5-6-35(31,43)44/h4-5,12-13,15-17,22,34H,2-3,6-11,14,18H2,1H3,(H,47,48,49);2-3,11-12,14-16,21,32H,4-10,13,17H2,1H3,(H,47,55)(H,46,48,49);2-3,11-12,14-16,21,24,33,52H,4-10,13,17H2,1H3;2-3,7,9,11-12,14-16,21,32H,4-6,8,10,13,17H2,1H3,(H,45,46,48);2-3,9-10,12-14,20,23,32H,4-8,11,15-16H2,1H3,(H,45,46,47)/t22-;3*21-;20-,23?/m11111/s1.
What are the key properties of 1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one?
1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one has a molecular weight of 3820.33 g/mol, XLogP of 38.64, 65 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)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-2-yl]pyrimidin-2-yl]amino]ethyl]imidazolidin-2-one;1-[2-[[5-(3-acetyl-4-fluorophenyl)-4-[(2R)-5-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-1-(3,5-difluorophenyl)-4-oxopentan-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]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-(oxolan-3-ylamino)pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one;(4R)-4-[5-(3-acetyl-4-fluorophenyl)-2-[2-(triazol-1-yl)ethylamino]pyrimidin-4-yl]-1-[3-(difluoromethyl)-4,4,7,7-tetrafluoro-5,6-dihydroindazol-1-yl]-5-(3,5-difluorophenyl)pentan-2-one is sourced from PubChem (CID 160658871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).