6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C76H90BBr3Cl3F3I2N12O6 — CID 159672899

IUPAC6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC.C.Cn1cc(-c2ccc3cnc(CC(=O)CN4CC[C@@H](F)C4)cc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.F[C@@H]1CCNC1.ICI.Nc1cc2cc(Br)ccc2cn1.O=C(CCl)Cc1cc2cc(Br)ccc2cn1.O=C(Cc1cc2cc(Br)ccc2cn1)CN1CC[C@@H](F)C1.O=C(Cl)CCl
InChIInChI=1S/C20H21FN4O.C16H16BrFN2O.C12H9BrClNO.C10H17BN2O2.C9H7BrN2.C4H8FN.C2H2Cl2O.CH2I2.2CH4/c1-24-11-17(10-23-24)14-2-3-15-9-22-19(7-16(15)6-14)8-20(26)13-25-5-4-18(21)12-25;17-13-2-1-11-8-19-15(6-12(11)5-13)7-16(21)10-20-4-3-14(18)9-20;13-10-2-1-8-7-15-11(4-9(8)3-10)5-12(16)6-14;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8;5-4-1-2-6-3-4;3-1-2(4)5;2-1-3;;/h2-3,6-7,9-11,18H,4-5,8,12-13H2,1H3;1-2,5-6,8,14H,3-4,7,9-10H2;1-4,7H,5-6H2;6-7H,1-5H3;1-5H,(H2,11,12);4,6H,1-3H2;1H2;1H2;2*1H4/t18-;14-;;;;4-;;;;/m11...1..../s1
InChIKeyMUFKMVRAKHAWRG-ZBFKGUIMSA-N
MW1935.32 g/mol
LogP16.98
Rot. Bonds14

About 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159672899) has the molecular formula C76H90BBr3Cl3F3I2N12O6 and a molecular weight of 1935.32 g/mol. Its IUPAC name is 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID159672899
Molecular FormulaC76H90BBr3Cl3F3I2N12O6
Molecular Weight1935.32 g/mol
Exact Mass1930.19
IUPAC Name6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESC.C.Cn1cc(-c2ccc3cnc(CC(=O)CN4CC[C@@H](F)C4)cc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.F[C@@H]1CCNC1.ICI.Nc1cc2cc(Br)ccc2cn1.O=C(CCl)Cc1cc2cc(Br)ccc2cn1.O=C(Cc1cc2cc(Br)ccc2cn1)CN1CC[C@@H](F)C1.O=C(Cl)CCl
InChIInChI=1S/C20H21FN4O.C16H16BrFN2O.C12H9BrClNO.C10H17BN2O2.C9H7BrN2.C4H8FN.C2H2Cl2O.CH2I2.2CH4/c1-24-11-17(10-23-24)14-2-3-15-9-22-19(7-16(15)6-14)8-20(26)13-25-5-4-18(21)12-25;17-13-2-1-11-8-19-15(6-12(11)5-13)7-16(21)10-20-4-3-14(18)9-20;13-10-2-1-8-7-15-11(4-9(8)3-10)5-12(16)6-14;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8;5-4-1-2-6-3-4;3-1-2(4)5;2-1-3;;/h2-3,6-7,9-11,18H,4-5,8,12-13H2,1H3;1-2,5-6,8,14H,3-4,7,9-10H2;1-4,7H,5-6H2;6-7H,1-5H3;1-5H,(H2,11,12);4,6H,1-3H2;1H2;1H2;2*1H4/t18-;14-;;;;4-;;;;/m11...1..../s1
InChIKeyMUFKMVRAKHAWRG-ZBFKGUIMSA-N
XLogP16.98
TPSA218.47 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001935.32
LogP ≤ 516.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole with MolForge

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Related Compounds

6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;diiodomethane;N,1-dimethylpiperidin-4-amine;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate
CID 157534329
6-bromoisoquinolin-3-amine;2-(6-bromoisoquinolin-3-yl)-N-methyl-N-(1-methylpiperidin-4-yl)acetamide;bis(diiodomethane);N,1-dimethylpiperidin-4-amine;methane;N-methyl-N-(1-methylpiperidin-4-yl)-2-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]acetamide;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;trichloromethyl carbonochloridate
CID 158156843
6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 159464507
(2S)-2-aminopropanamide;6-bromo-3-chloroisoquinoline;3-chloro-6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinoline;deuterio(fluoro)methane;1,4-dibromobutane;diiodomethane;ethane;methane;(2S)-2-pyrrolidin-1-ylpropanamide;(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trideuteriomethyl)pyrazole;chloride
CID 162021306
(2S)-2-aminopropanamide;6-bromo-3-chloroisoquinoline;3-chloro-6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinoline;deuterio(fluoro)methane;1,4-dibromobutane;diiodomethane;ethane;(2S)-2-pyrrolidin-1-ylpropanamide;(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trideuteriomethyl)pyrazole;chloride
CID 162130857
[(2S)-1-amino-1-oxopropan-2-yl]azanium;6-bromo-3-chloroisoquinoline;3-chloro-6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinoline;deuterio(fluoro)methane;1,4-dibromobutane;diiodomethane;ethane;(2S)-2-pyrrolidin-1-ylpropanamide;(3S)-3-pyrrolidin-1-yl-1-[6-[1-(trideuteriomethyl)pyrazol-4-yl]isoquinolin-3-yl]butan-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trideuteriomethyl)pyrazole;chloride
CID 162130858

Frequently Asked Questions

What is the IUPAC name of 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159672899) is 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.C.Cn1cc(-c2ccc3cnc(CC(=O)CN4CC[C@@H](F)C4)cc3c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.F[C@@H]1CCNC1.ICI.Nc1cc2cc(Br)ccc2cn1.O=C(CCl)Cc1cc2cc(Br)ccc2cn1.O=C(Cc1cc2cc(Br)ccc2cn1)CN1CC[C@@H](F)C1.O=C(Cl)CCl.
What is the InChIKey of 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is MUFKMVRAKHAWRG-ZBFKGUIMSA-N. The full InChI is InChI=1S/C20H21FN4O.C16H16BrFN2O.C12H9BrClNO.C10H17BN2O2.C9H7BrN2.C4H8FN.C2H2Cl2O.CH2I2.2CH4/c1-24-11-17(10-23-24)14-2-3-15-9-22-19(7-16(15)6-14)8-20(26)13-25-5-4-18(21)12-25;17-13-2-1-11-8-19-15(6-12(11)5-13)7-16(21)10-20-4-3-14(18)9-20;13-10-2-1-8-7-15-11(4-9(8)3-10)5-12(16)6-14;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;10-8-2-1-6-5-12-9(11)4-7(6)3-8;5-4-1-2-6-3-4;3-1-2(4)5;2-1-3;;/h2-3,6-7,9-11,18H,4-5,8,12-13H2,1H3;1-2,5-6,8,14H,3-4,7,9-10H2;1-4,7H,5-6H2;6-7H,1-5H3;1-5H,(H2,11,12);4,6H,1-3H2;1H2;1H2;2*1H4/t18-;14-;;;;4-;;;;/m11...1..../s1.
What are the key properties of 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1935.32 g/mol, XLogP of 16.98, 14 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromoisoquinolin-3-amine;1-(6-bromoisoquinolin-3-yl)-3-chloropropan-2-one;1-(6-bromoisoquinolin-3-yl)-3-[(3R)-3-fluoropyrrolidin-1-yl]propan-2-one;2-chloroacetyl chloride;diiodomethane;(3R)-3-fluoropyrrolidine;1-[(3R)-3-fluoropyrrolidin-1-yl]-3-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]propan-2-one;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159672899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).