1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol

C131H132BBr5F18N12O18SSi — CID 159065987

IUPAC1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br.C[Si](C)(C)C#CC1(O)COC1.Cn1nc(CS(C)(=O)=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c21.N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O
InChIInChI=1S/C30H23BrF7N3O2.C25H26BrF2NO3.C19H19Br2F2NO2.C19H17BrF2N2O.C16H23BN2O4S.C14H10F5N3O4.C8H14O2Si/c31-23-3-2-19(4-7-28(43)5-1-6-28)39-25(23)16(8-15-9-17(32)12-18(33)10-15)11-20(42)14-41-27-24(26(40-41)30(36,37)38)21-13-22(21)29(27,34)35;1-24(2,3)32-22(30)14-17(11-16-12-18(27)15-19(28)13-16)23-21(26)6-5-20(29-23)7-10-25(31)8-4-9-25;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;20-16-3-2-15(4-7-19(25)5-1-6-19)24-18(16)17(23)10-12-8-13(21)11-14(22)9-12;1-15(2)16(3,4)23-17(22-15)12-9-7-8-11-13(10-24(6,20)21)18-19(5)14(11)12;15-13(16)6-3-5(6)10-11(14(17,18)19)20-21(12(10)13)4-9(25)26-22-7(23)1-2-8(22)24;1-11(2,3)5-4-8(9)6-10-7-8/h2-3,9-10,12,16,21-22,43H,1,5-6,8,11,13-14H2;5-6,12-13,15,17,31H,4,8-9,11,14H2,1-3H3;4-5,7-8,10,12H,6,9H2,1-3H3;2-3,8-9,11,17,25H,1,5-6,10,23H2;7-9H,10H2,1-6H3;5-6H,1-4H2;9H,6-7H2,1-3H3/t16-,21+,22-;17-;12-;17-;;5-,6+;/m1110.0./s1
InChIKeyJZBDJNKAUSWHAW-GYBYUCOLSA-N
MW2975.01 g/mol
LogP25.58
Rot. Bonds26

About 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol

1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol (PubChem CID 159065987) has the molecular formula C131H132BBr5F18N12O18SSi and a molecular weight of 2975.01 g/mol. Its IUPAC name is 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol.

Molecular Properties

Compound Name1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol
PubChem CID159065987
Molecular FormulaC131H132BBr5F18N12O18SSi
Molecular Weight2975.01 g/mol
Exact Mass2968.50
IUPAC Name1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol
SMILESCC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br.C[Si](C)(C)C#CC1(O)COC1.Cn1nc(CS(C)(=O)=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c21.N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O
InChIInChI=1S/C30H23BrF7N3O2.C25H26BrF2NO3.C19H19Br2F2NO2.C19H17BrF2N2O.C16H23BN2O4S.C14H10F5N3O4.C8H14O2Si/c31-23-3-2-19(4-7-28(43)5-1-6-28)39-25(23)16(8-15-9-17(32)12-18(33)10-15)11-20(42)14-41-27-24(26(40-41)30(36,37)38)21-13-22(21)29(27,34)35;1-24(2,3)32-22(30)14-17(11-16-12-18(27)15-19(28)13-16)23-21(26)6-5-20(29-23)7-10-25(31)8-4-9-25;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;20-16-3-2-15(4-7-19(25)5-1-6-19)24-18(16)17(23)10-12-8-13(21)11-14(22)9-12;1-15(2)16(3,4)23-17(22-15)12-9-7-8-11-13(10-24(6,20)21)18-19(5)14(11)12;15-13(16)6-3-5(6)10-11(14(17,18)19)20-21(12(10)13)4-9(25)26-22-7(23)1-2-8(22)24;1-11(2,3)5-4-8(9)6-10-7-8/h2-3,9-10,12,16,21-22,43H,1,5-6,8,11,13-14H2;5-6,12-13,15,17,31H,4,8-9,11,14H2,1-3H3;4-5,7-8,10,12H,6,9H2,1-3H3;2-3,8-9,11,17,25H,1,5-6,10,23H2;7-9H,10H2,1-6H3;5-6H,1-4H2;9H,6-7H2,1-3H3/t16-,21+,22-;17-;12-;17-;;5-,6+;/m1110.0./s1
InChIKeyJZBDJNKAUSWHAW-GYBYUCOLSA-N
XLogP25.58
TPSA407.14 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms187
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002975.01
LogP ≤ 525.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol?
The IUPAC name of 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol (CID 159065987) is 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol.
What is the SMILES notation for 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol?
The canonical SMILES for 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol is CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(Br)ccc1Br.CC(C)(C)OC(=O)C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br.C[Si](C)(C)C#CC1(O)COC1.Cn1nc(CS(C)(=O)=O)c2cccc(B3OC(C)(C)C(C)(C)O3)c21.N[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br.O=C(C[C@@H](Cc1cc(F)cc(F)c1)c1nc(C#CC2(O)CCC2)ccc1Br)Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21.O=C(Cn1nc(C(F)(F)F)c2c1C(F)(F)[C@@H]1C[C@H]21)ON1C(=O)CCC1=O.
What is the InChIKey of 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol?
The InChIKey is JZBDJNKAUSWHAW-GYBYUCOLSA-N. The full InChI is InChI=1S/C30H23BrF7N3O2.C25H26BrF2NO3.C19H19Br2F2NO2.C19H17BrF2N2O.C16H23BN2O4S.C14H10F5N3O4.C8H14O2Si/c31-23-3-2-19(4-7-28(43)5-1-6-28)39-25(23)16(8-15-9-17(32)12-18(33)10-15)11-20(42)14-41-27-24(26(40-41)30(36,37)38)21-13-22(21)29(27,34)35;1-24(2,3)32-22(30)14-17(11-16-12-18(27)15-19(28)13-16)23-21(26)6-5-20(29-23)7-10-25(31)8-4-9-25;1-19(2,3)26-17(25)9-12(18-15(20)4-5-16(21)24-18)6-11-7-13(22)10-14(23)8-11;20-16-3-2-15(4-7-19(25)5-1-6-19)24-18(16)17(23)10-12-8-13(21)11-14(22)9-12;1-15(2)16(3,4)23-17(22-15)12-9-7-8-11-13(10-24(6,20)21)18-19(5)14(11)12;15-13(16)6-3-5(6)10-11(14(17,18)19)20-21(12(10)13)4-9(25)26-22-7(23)1-2-8(22)24;1-11(2,3)5-4-8(9)6-10-7-8/h2-3,9-10,12,16,21-22,43H,1,5-6,8,11,13-14H2;5-6,12-13,15,17,31H,4,8-9,11,14H2,1-3H3;4-5,7-8,10,12H,6,9H2,1-3H3;2-3,8-9,11,17,25H,1,5-6,10,23H2;7-9H,10H2,1-6H3;5-6H,1-4H2;9H,6-7H2,1-3H3/t16-,21+,22-;17-;12-;17-;;5-,6+;/m1110.0./s1.
What are the key properties of 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol?
1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol has a molecular weight of 2975.01 g/mol, XLogP of 25.58, 26 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[6-[(1S)-1-amino-2-(3,5-difluorophenyl)ethyl]-5-bromo-2-pyridinyl]ethynyl]cyclobutan-1-ol;(4R)-4-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-5-(3,5-difluorophenyl)-1-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]pentan-2-one;tert-butyl (3R)-3-[3-bromo-6-[2-(1-hydroxycyclobutyl)ethynyl]-2-pyridinyl]-4-(3,5-difluorophenyl)butanoate;tert-butyl (3R)-3-(3,6-dibromo-2-pyridinyl)-4-(3,5-difluorophenyl)butanoate;(2,5-dioxopyrrolidin-1-yl) 2-[(2S,4R)-5,5-difluoro-9-(trifluoromethyl)-7,8-diazatricyclo[4.3.0.02,4]nona-1(6),8-dien-7-yl]acetate;1-methyl-3-(methylsulfonylmethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole;3-(2-trimethylsilylethynyl)oxetan-3-ol is sourced from PubChem (CID 159065987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).