[6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C145H146B3Br3Cl4F22N14O14S6 — CID 160932063

IUPAC[6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CO.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2cc(CCN)sc12.Cc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2s1.Cc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2s1.Cc1cc2cc(Br)cc(C(F)(F)F)c2s1.ClC(Cl)(Cl)Cl.Nc1ccc(/C=C/C(=O)O)cn1.O=C(c1ccc(-c2cc(C(F)(F)F)c3sc(CBr)cc3c2)nc1)N1CCC(F)(F)CC1.O=C(c1ccc(Br)nc1)N1CCC(F)(F)CC1.[C-]#[N+]Cc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C)c2s1
InChIInChI=1S/C22H19F2N3OS.C22H23F2N3OS.C21H16BrF5N2OS.C21H17F5N2OS.C16H18BF3O2S.C12H24B2O4.C11H11BrF2N2O.C10H6BrF3S.C8H8N2O2.CCl4.CH4O/c1-14-9-16(10-17-11-18(13-25-2)29-20(14)17)19-4-3-15(12-26-19)21(28)27-7-5-22(23,24)6-8-27;1-14-10-16(11-17-12-18(4-7-25)29-20(14)17)19-3-2-15(13-26-19)21(28)27-8-5-22(23,24)6-9-27;22-10-15-8-14-7-13(9-16(18(14)31-15)21(25,26)27)17-2-1-12(11-28-17)19(30)29-5-3-20(23,24)4-6-29;1-12-8-15-9-14(10-16(18(15)30-12)21(24,25)26)17-3-2-13(11-27-17)19(29)28-6-4-20(22,23)5-7-28;1-9-6-10-7-11(8-12(13(10)23-9)16(18,19)20)17-21-14(2,3)15(4,5)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9-2-1-8(7-15-9)10(17)16-5-3-11(13,14)4-6-16;1-5-2-6-3-7(11)4-8(9(6)15-5)10(12,13)14;9-7-3-1-6(5-10-7)2-4-8(11)12;2-1(3,4)5;1-2/h3-4,9-12H,5-8,13H2,1H3;2-3,10-13H,4-9,25H2,1H3;1-2,7-9,11H,3-6,10H2;2-3,8-11H,4-7H2,1H3;6-8H,1-5H3;1-8H3;1-2,7H,3-6H2;2-4H,1H3;1-5H,(H2,9,10)(H,11,12);;2H,1H3/b;;;;;;;;4-2+;;
InChIKeySTJVRNPQCKPEND-LIDPZTTDSA-N
MW3333.16 g/mol
LogP40.52
Rot. Bonds17

About [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

[6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160932063) has the molecular formula C145H146B3Br3Cl4F22N14O14S6 and a molecular weight of 3333.16 g/mol. Its IUPAC name is [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name[6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID160932063
Molecular FormulaC145H146B3Br3Cl4F22N14O14S6
Molecular Weight3333.16 g/mol
Exact Mass3326.57
IUPAC Name[6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CO.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2cc(CCN)sc12.Cc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2s1.Cc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2s1.Cc1cc2cc(Br)cc(C(F)(F)F)c2s1.ClC(Cl)(Cl)Cl.Nc1ccc(/C=C/C(=O)O)cn1.O=C(c1ccc(-c2cc(C(F)(F)F)c3sc(CBr)cc3c2)nc1)N1CCC(F)(F)CC1.O=C(c1ccc(Br)nc1)N1CCC(F)(F)CC1.[C-]#[N+]Cc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C)c2s1
InChIInChI=1S/C22H19F2N3OS.C22H23F2N3OS.C21H16BrF5N2OS.C21H17F5N2OS.C16H18BF3O2S.C12H24B2O4.C11H11BrF2N2O.C10H6BrF3S.C8H8N2O2.CCl4.CH4O/c1-14-9-16(10-17-11-18(13-25-2)29-20(14)17)19-4-3-15(12-26-19)21(28)27-7-5-22(23,24)6-8-27;1-14-10-16(11-17-12-18(4-7-25)29-20(14)17)19-3-2-15(13-26-19)21(28)27-8-5-22(23,24)6-9-27;22-10-15-8-14-7-13(9-16(18(14)31-15)21(25,26)27)17-2-1-12(11-28-17)19(30)29-5-3-20(23,24)4-6-29;1-12-8-15-9-14(10-16(18(15)30-12)21(24,25)26)17-3-2-13(11-27-17)19(29)28-6-4-20(22,23)5-7-28;1-9-6-10-7-11(8-12(13(10)23-9)16(18,19)20)17-21-14(2,3)15(4,5)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9-2-1-8(7-15-9)10(17)16-5-3-11(13,14)4-6-16;1-5-2-6-3-7(11)4-8(9(6)15-5)10(12,13)14;9-7-3-1-6(5-10-7)2-4-8(11)12;2-1(3,4)5;1-2/h3-4,9-12H,5-8,13H2,1H3;2-3,10-13H,4-9,25H2,1H3;1-2,7-9,11H,3-6,10H2;2-3,8-11H,4-7H2,1H3;6-8H,1-5H3;1-8H3;1-2,7H,3-6H2;2-4H,1H3;1-5H,(H2,9,10)(H,11,12);;2H,1H3/b;;;;;;;;4-2+;;
InChIKeySTJVRNPQCKPEND-LIDPZTTDSA-N
XLogP40.52
TPSA348.20 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003333.16
LogP ≤ 540.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160932063) is [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CO.Cc1cc(-c2ccc(C(=O)N3CCC(F)(F)CC3)cn2)cc2cc(CCN)sc12.Cc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C(F)(F)F)c2s1.Cc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc(C(F)(F)F)c2s1.Cc1cc2cc(Br)cc(C(F)(F)F)c2s1.ClC(Cl)(Cl)Cl.Nc1ccc(/C=C/C(=O)O)cn1.O=C(c1ccc(-c2cc(C(F)(F)F)c3sc(CBr)cc3c2)nc1)N1CCC(F)(F)CC1.O=C(c1ccc(Br)nc1)N1CCC(F)(F)CC1.[C-]#[N+]Cc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cn3)cc(C)c2s1.
What is the InChIKey of [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is STJVRNPQCKPEND-LIDPZTTDSA-N. The full InChI is InChI=1S/C22H19F2N3OS.C22H23F2N3OS.C21H16BrF5N2OS.C21H17F5N2OS.C16H18BF3O2S.C12H24B2O4.C11H11BrF2N2O.C10H6BrF3S.C8H8N2O2.CCl4.CH4O/c1-14-9-16(10-17-11-18(13-25-2)29-20(14)17)19-4-3-15(12-26-19)21(28)27-7-5-22(23,24)6-8-27;1-14-10-16(11-17-12-18(4-7-25)29-20(14)17)19-3-2-15(13-26-19)21(28)27-8-5-22(23,24)6-9-27;22-10-15-8-14-7-13(9-16(18(14)31-15)21(25,26)27)17-2-1-12(11-28-17)19(30)29-5-3-20(23,24)4-6-29;1-12-8-15-9-14(10-16(18(15)30-12)21(24,25)26)17-3-2-13(11-27-17)19(29)28-6-4-20(22,23)5-7-28;1-9-6-10-7-11(8-12(13(10)23-9)16(18,19)20)17-21-14(2,3)15(4,5)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;12-9-2-1-8(7-15-9)10(17)16-5-3-11(13,14)4-6-16;1-5-2-6-3-7(11)4-8(9(6)15-5)10(12,13)14;9-7-3-1-6(5-10-7)2-4-8(11)12;2-1(3,4)5;1-2/h3-4,9-12H,5-8,13H2,1H3;2-3,10-13H,4-9,25H2,1H3;1-2,7-9,11H,3-6,10H2;2-3,8-11H,4-7H2,1H3;6-8H,1-5H3;1-8H3;1-2,7H,3-6H2;2-4H,1H3;1-5H,(H2,9,10)(H,11,12);;2H,1H3/b;;;;;;;;4-2+;;.
What are the key properties of [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
[6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 3333.16 g/mol, XLogP of 40.52, 17 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[2-(2-aminoethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(E)-3-(6-amino-3-pyridinyl)prop-2-enoic acid;5-bromo-2-methyl-7-(trifluoromethyl)-1-benzothiophene;[6-[2-(bromomethyl)-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]-(4,4-difluoropiperidin-1-yl)methanone;(6-bromo-3-pyridinyl)-(4,4-difluoropiperidin-1-yl)methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-(isocyanomethyl)-7-methyl-1-benzothiophen-5-yl]-3-pyridinyl]methanone;(4,4-difluoropiperidin-1-yl)-[6-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-3-pyridinyl]methanone;methanol;tetrachloromethane;4,4,5,5-tetramethyl-2-[2-methyl-7-(trifluoromethyl)-1-benzothiophen-5-yl]-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160932063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).