acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene

C149H191Br4F8N19O25Si — CID 176532977

IUPACacetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene
SMILESC#Cc1cn(COCC[Si](C)(C)C)c([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.CC#N.CC(=O)O.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.CC(C)(C)OC(=O)N1CCC(F)(F)C1.CCN(CC)CC.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cc1ccccc1.N.O=C(CBr)c1ccc2cc(Br)ccc2c1.O=C=O
InChIInChI=1S/C39H45F2N7O4.C22H22BrF2N3O2.C22H22BrF2NO5.C20H33N3O3Si.C12H8Br2O.C9H15F2NO2.C7H13NO4.C7H8.C6H15N.C2H3N.C2H4O2.CO2.H3N/c1-22(2)24(5)36(49)47-15-7-8-31(47)34-42-19-29(44-34)14-10-25-9-11-27-17-28(13-12-26(27)16-25)30-20-43-35(45-30)32-18-39(40,41)21-48(32)37(50)33(23(3)4)46-38(51)52-6;1-21(2,3)30-20(29)28-12-22(24,25)10-18(28)19-26-11-17(27-19)15-5-4-14-9-16(23)7-6-13(14)8-15;1-21(2,3)31-20(29)26-12-22(24,25)10-17(26)19(28)30-11-18(27)15-5-4-14-9-16(23)7-6-13(14)8-15;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;13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10;1-8(2,3)14-7(13)12-5-4-9(10,11)6-12;1-4(2)5(6(9)10)8-7(11)12-3;1-7-5-3-2-4-6-7;1-4-7(5-2)6-3;1-2-3;1-2(3)4;2-1-3;/h9,11-13,16-17,19-20,22-24,31-33H,7-8,15,18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,51);4-9,11,18H,10,12H2,1-3H3,(H,26,27);4-9,17H,10-12H2,1-3H3;1,14,17H,9-13,15H2,2-7H3;1-6H,7H2;4-6H2,1-3H3;4-5H,1-3H3,(H,8,11)(H,9,10);2-6H,1H3;4-6H2,1-3H3;1H3;1H3,(H,3,4);;1H3/t24-,31-,32-,33-;18-;2*17-;;;5-;;;;;;/m0000..0....../s1
InChIKeyWBXDFVUFSNQBJQ-YZIVAETPSA-N
MW3147.96 g/mol
LogP32.57
Rot. Bonds28

About acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene

acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene (PubChem CID 176532977) has the molecular formula C149H191Br4F8N19O25Si and a molecular weight of 3147.96 g/mol. Its IUPAC name is acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene.

Molecular Properties

Compound Nameacetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene
PubChem CID176532977
Molecular FormulaC149H191Br4F8N19O25Si
Molecular Weight3147.96 g/mol
Exact Mass3142.06
IUPAC Nameacetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene
SMILESC#Cc1cn(COCC[Si](C)(C)C)c([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.CC#N.CC(=O)O.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.CC(C)(C)OC(=O)N1CCC(F)(F)C1.CCN(CC)CC.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cc1ccccc1.N.O=C(CBr)c1ccc2cc(Br)ccc2c1.O=C=O
InChIInChI=1S/C39H45F2N7O4.C22H22BrF2N3O2.C22H22BrF2NO5.C20H33N3O3Si.C12H8Br2O.C9H15F2NO2.C7H13NO4.C7H8.C6H15N.C2H3N.C2H4O2.CO2.H3N/c1-22(2)24(5)36(49)47-15-7-8-31(47)34-42-19-29(44-34)14-10-25-9-11-27-17-28(13-12-26(27)16-25)30-20-43-35(45-30)32-18-39(40,41)21-48(32)37(50)33(23(3)4)46-38(51)52-6;1-21(2,3)30-20(29)28-12-22(24,25)10-18(28)19-26-11-17(27-19)15-5-4-14-9-16(23)7-6-13(14)8-15;1-21(2,3)31-20(29)26-12-22(24,25)10-17(26)19(28)30-11-18(27)15-5-4-14-9-16(23)7-6-13(14)8-15;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;13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10;1-8(2,3)14-7(13)12-5-4-9(10,11)6-12;1-4(2)5(6(9)10)8-7(11)12-3;1-7-5-3-2-4-6-7;1-4-7(5-2)6-3;1-2-3;1-2(3)4;2-1-3;/h9,11-13,16-17,19-20,22-24,31-33H,7-8,15,18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,51);4-9,11,18H,10,12H2,1-3H3,(H,26,27);4-9,17H,10-12H2,1-3H3;1,14,17H,9-13,15H2,2-7H3;1-6H,7H2;4-6H2,1-3H3;4-5H,1-3H3,(H,8,11)(H,9,10);2-6H,1H3;4-6H2,1-3H3;1H3;1H3,(H,3,4);;1H3/t24-,31-,32-,33-;18-;2*17-;;;5-;;;;;;/m0000..0....../s1
InChIKeyWBXDFVUFSNQBJQ-YZIVAETPSA-N
XLogP32.57
TPSA579.74 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms206
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003147.96
LogP ≤ 532.57
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene?
The IUPAC name of acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene (CID 176532977) is acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene.
What is the SMILES notation for acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene?
The canonical SMILES for acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene is C#Cc1cn(COCC[Si](C)(C)C)c([C@@H]2CCCN2C(=O)OC(C)(C)C)n1.CC#N.CC(=O)O.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1C(=O)OCC(=O)c1ccc2cc(Br)ccc2c1.CC(C)(C)OC(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(Br)ccc3c2)[nH]1.CC(C)(C)OC(=O)N1CCC(F)(F)C1.CCN(CC)CC.COC(=O)N[C@H](C(=O)N1CC(F)(F)C[C@H]1c1ncc(-c2ccc3cc(C#Cc4cnc([C@@H]5CCCN5C(=O)[C@@H](C)C(C)C)[nH]4)ccc3c2)[nH]1)C(C)C.COC(=O)N[C@H](C(=O)O)C(C)C.Cc1ccccc1.N.O=C(CBr)c1ccc2cc(Br)ccc2c1.O=C=O.
What is the InChIKey of acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene?
The InChIKey is WBXDFVUFSNQBJQ-YZIVAETPSA-N. The full InChI is InChI=1S/C39H45F2N7O4.C22H22BrF2N3O2.C22H22BrF2NO5.C20H33N3O3Si.C12H8Br2O.C9H15F2NO2.C7H13NO4.C7H8.C6H15N.C2H3N.C2H4O2.CO2.H3N/c1-22(2)24(5)36(49)47-15-7-8-31(47)34-42-19-29(44-34)14-10-25-9-11-27-17-28(13-12-26(27)16-25)30-20-43-35(45-30)32-18-39(40,41)21-48(32)37(50)33(23(3)4)46-38(51)52-6;1-21(2,3)30-20(29)28-12-22(24,25)10-18(28)19-26-11-17(27-19)15-5-4-14-9-16(23)7-6-13(14)8-15;1-21(2,3)31-20(29)26-12-22(24,25)10-17(26)19(28)30-11-18(27)15-5-4-14-9-16(23)7-6-13(14)8-15;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;13-7-12(15)10-2-1-9-6-11(14)4-3-8(9)5-10;1-8(2,3)14-7(13)12-5-4-9(10,11)6-12;1-4(2)5(6(9)10)8-7(11)12-3;1-7-5-3-2-4-6-7;1-4-7(5-2)6-3;1-2-3;1-2(3)4;2-1-3;/h9,11-13,16-17,19-20,22-24,31-33H,7-8,15,18,21H2,1-6H3,(H,42,44)(H,43,45)(H,46,51);4-9,11,18H,10,12H2,1-3H3,(H,26,27);4-9,17H,10-12H2,1-3H3;1,14,17H,9-13,15H2,2-7H3;1-6H,7H2;4-6H2,1-3H3;4-5H,1-3H3,(H,8,11)(H,9,10);2-6H,1H3;4-6H2,1-3H3;1H3;1H3,(H,3,4);;1H3/t24-,31-,32-,33-;18-;2*17-;;;5-;;;;;;/m0000..0....../s1.
What are the key properties of acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene?
acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene has a molecular weight of 3147.96 g/mol, XLogP of 32.57, 28 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;acetonitrile;azane;2-bromo-1-(6-bromonaphthalen-2-yl)ethanone;2-O-[2-(6-bromonaphthalen-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-4,4-difluoropyrrolidine-1,2-dicarboxylate;tert-butyl (2S)-2-[5-(6-bromonaphthalen-2-yl)-1H-imidazol-2-yl]-4,4-difluoropyrrolidine-1-carboxylate;tert-butyl 3,3-difluoropyrrolidine-1-carboxylate;tert-butyl (2S)-2-[4-ethynyl-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate;carbon dioxide;N,N-diethylethanamine;(2S)-2-(methoxycarbonylamino)-3-methylbutanoic acid;methyl N-[(2S)-1-[(2S)-2-[5-[6-[2-[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]ethynyl]naphthalen-2-yl]-1H-imidazol-2-yl]-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate;toluene is sourced from PubChem (CID 176532977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).