2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide

C142H176B2Br3F2IN18O21SSi — CID 157483135

IUPAC2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide
SMILESC#Cc1cn(COCC[Si](C)(C)C)c([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.CC[C@H]1C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(I)cc21.O=S=O.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)[C@H](CCC)NC(=O)OC)C1
InChIInChI=1S/C33H42BN3O5.C28H41BN4O5.C27H30BrN3O3.C21H24BrN5O3.C20H33N3O3Si.C13H6BrF2I.O2S/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34;1-9-18-14-22(33(16-18)25(34)23(17(2)3)32-26(35)36-8)24-30-15-21(31-24)19-10-12-20(13-11-19)29-37-27(4,5)28(6,7)38-29;1-16(2)24(30-26(33)34-3)25(32)31-15-27(8-9-27)13-23(31)22-12-20(14-29-22)18-4-5-19-11-21(28)7-6-17(19)10-18;1-4-5-16(26-21(29)30-3)20(28)27-12-15(23-2)10-18(27)19-24-11-17(25-19)13-6-8-14(22)9-7-13;1-8-16-14-22(15-25-12-13-27(5,6)7)18(21-16)17-10-9-11-23(17)19(24)26-20(2,3)4;14-7-1-3-9-10-4-2-8(17)6-12(10)13(15,16)11(9)5-7;1-3-2/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39);10-13,15,17-18,22-23H,9,14,16H2,1-8H3,(H,30,31)(H,32,35);4-7,10-11,14,16,23-24H,8-9,12-13,15H2,1-3H3,(H,30,33);6-9,11,15-16,18H,4-5,10,12H2,1,3H3,(H,24,25)(H,26,29);1,14,17H,9-13,15H2,2-7H3;1-6H;/t27-,28-;18-,22-,23-;23-,24-;15-,16-,18-;17-;;/m00000../s1
InChIKeyBWJVCEYKFLGAMJ-ATFQBSPBSA-N
MW2957.46 g/mol
LogP27.37
Rot. Bonds30

About 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide

2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide (PubChem CID 157483135) has the molecular formula C142H176B2Br3F2IN18O21SSi and a molecular weight of 2957.46 g/mol. Its IUPAC name is 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide.

Molecular Properties

Compound Name2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide
PubChem CID157483135
Molecular FormulaC142H176B2Br3F2IN18O21SSi
Molecular Weight2957.46 g/mol
Exact Mass2952.95
IUPAC Name2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide
SMILESC#Cc1cn(COCC[Si](C)(C)C)c([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.CC[C@H]1C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(I)cc21.O=S=O.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)[C@H](CCC)NC(=O)OC)C1
InChIInChI=1S/C33H42BN3O5.C28H41BN4O5.C27H30BrN3O3.C21H24BrN5O3.C20H33N3O3Si.C13H6BrF2I.O2S/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34;1-9-18-14-22(33(16-18)25(34)23(17(2)3)32-26(35)36-8)24-30-15-21(31-24)19-10-12-20(13-11-19)29-37-27(4,5)28(6,7)38-29;1-16(2)24(30-26(33)34-3)25(32)31-15-27(8-9-27)13-23(31)22-12-20(14-29-22)18-4-5-19-11-21(28)7-6-17(19)10-18;1-4-5-16(26-21(29)30-3)20(28)27-12-15(23-2)10-18(27)19-24-11-17(25-19)13-6-8-14(22)9-7-13;1-8-16-14-22(15-25-12-13-27(5,6)7)18(21-16)17-10-9-11-23(17)19(24)26-20(2,3)4;14-7-1-3-9-10-4-2-8(17)6-12(10)13(15,16)11(9)5-7;1-3-2/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39);10-13,15,17-18,22-23H,9,14,16H2,1-8H3,(H,30,31)(H,32,35);4-7,10-11,14,16,23-24H,8-9,12-13,15H2,1-3H3,(H,30,33);6-9,11,15-16,18H,4-5,10,12H2,1,3H3,(H,24,25)(H,26,29);1,14,17H,9-13,15H2,2-7H3;1-6H;/t27-,28-;18-,22-,23-;23-,24-;15-,16-,18-;17-;;/m00000../s1
InChIKeyBWJVCEYKFLGAMJ-ATFQBSPBSA-N
XLogP27.37
TPSA448.65 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002957.46
LogP ≤ 527.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide with MolForge

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Related Compounds

2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide
CID 157483136
CID 157794013
CID 157794013
tert-butyl 5-(7-bromo-9,9-difluorofluoren-2-yl)-2-[5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]imidazole-1-carboxylate;methyl N-[(2S)-1-[6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158274767
tert-butyl (2S)-2-[4-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(6R)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[1-[(2S)-2-[4-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158397178
tert-butyl (2S)-2-[4-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(6R)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158397182
tert-butyl (2S)-2-[4-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl 2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(6R)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 158397183
(2S)-1-[(2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one;tert-butyl (2S)-2-[5-(5-bromo-3a,6a-dihydrothieno[3,2-b]thiophen-2-yl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(6-ethynylnaphthalen-2-yl)-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-(4-ethynylphenyl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(3S)-2-[(2S)-2-(4-ethynyl-3H-pyrrol-2-yl)pyrrolidin-1-yl]-4-methylpent-1-en-3-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate
CID 158829035
CID 159066762
CID 159066762
tert-butyl (2S)-2-[4-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-1H-pyrrol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-4-methoxy-4-oxo-2-propan-2-ylbutanoic acid;methyl N-[(2S)-1-[(6R)-6-[4-(7-bromo-9,9-difluorofluoren-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[4-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-3H-pyrrol-4-yl]fluoren-2-yl]phenyl]-1H-pyrrol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159085058
CID 159226916
CID 159226916
CID 159226918
CID 159226918
tert-butyl (2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(6R)-6-[5-(7-bromo-9,9-difluorofluoren-2-yl)-1H-imidazol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S)-2-[5-[4-[9,9-difluoro-7-[2-[(6S)-5-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-5-azaspiro[2.4]heptan-6-yl]-1H-imidazol-5-yl]fluoren-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 159540314

Frequently Asked Questions

What is the IUPAC name of 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide?
The IUPAC name of 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide (CID 157483135) is 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide.
What is the SMILES notation for 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide?
The canonical SMILES for 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide is C#Cc1cn(COCC[Si](C)(C)C)c([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.CC[C@H]1C[C@@H](c2ncc(-c3ccc(B4OC(C)(C)C(C)(C)O4)cc3)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(B4OC(C)(C)C(C)(C)O4)ccc3c2)C1)C(C)C.COC(=O)N[C@H](C(=O)N1CC2(CC2)C[C@H]1C1=NC=C(c2ccc3cc(Br)ccc3c2)C1)C(C)C.FC1(F)c2cc(Br)ccc2-c2ccc(I)cc21.O=S=O.[C-]#[N+][C@H]1C[C@@H](c2ncc(-c3ccc(Br)cc3)[nH]2)N(C(=O)[C@H](CCC)NC(=O)OC)C1.
What is the InChIKey of 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide?
The InChIKey is BWJVCEYKFLGAMJ-ATFQBSPBSA-N. The full InChI is InChI=1S/C33H42BN3O5.C28H41BN4O5.C27H30BrN3O3.C21H24BrN5O3.C20H33N3O3Si.C13H6BrF2I.O2S/c1-20(2)28(36-30(39)40-7)29(38)37-19-33(12-13-33)17-27(37)26-16-24(18-35-26)22-8-9-23-15-25(11-10-21(23)14-22)34-41-31(3,4)32(5,6)42-34;1-9-18-14-22(33(16-18)25(34)23(17(2)3)32-26(35)36-8)24-30-15-21(31-24)19-10-12-20(13-11-19)29-37-27(4,5)28(6,7)38-29;1-16(2)24(30-26(33)34-3)25(32)31-15-27(8-9-27)13-23(31)22-12-20(14-29-22)18-4-5-19-11-21(28)7-6-17(19)10-18;1-4-5-16(26-21(29)30-3)20(28)27-12-15(23-2)10-18(27)19-24-11-17(25-19)13-6-8-14(22)9-7-13;1-8-16-14-22(15-25-12-13-27(5,6)7)18(21-16)17-10-9-11-23(17)19(24)26-20(2,3)4;14-7-1-3-9-10-4-2-8(17)6-12(10)13(15,16)11(9)5-7;1-3-2/h8-11,14-15,18,20,27-28H,12-13,16-17,19H2,1-7H3,(H,36,39);10-13,15,17-18,22-23H,9,14,16H2,1-8H3,(H,30,31)(H,32,35);4-7,10-11,14,16,23-24H,8-9,12-13,15H2,1-3H3,(H,30,33);6-9,11,15-16,18H,4-5,10,12H2,1,3H3,(H,24,25)(H,26,29);1,14,17H,9-13,15H2,2-7H3;1-6H;/t27-,28-;18-,22-,23-;23-,24-;15-,16-,18-;17-;;/m00000../s1.
What are the key properties of 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide?
2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide has a molecular weight of 2957.46 g/mol, XLogP of 27.37, 30 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-9,9-difluoro-7-iodofluorene;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;methyl N-[(2S)-1-[(6S)-6-[4-(6-bromonaphthalen-2-yl)-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-2-[5-(4-bromophenyl)-1H-imidazol-2-yl]-4-isocyanopyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate;methyl N-[(2S)-1-[(2S,4S)-4-ethyl-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;methyl N-[(2S)-3-methyl-1-oxo-1-[(6S)-6-[4-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-yl]-3H-pyrrol-2-yl]-5-azaspiro[2.4]heptan-5-yl]butan-2-yl]carbamate;sulfur dioxide is sourced from PubChem (CID 157483135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).