(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

C82H120B2Br3Cl3FI2N16O7- — CID 162021306

IUPAC(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
SMILESBrCCCCBr.C.C.CC.CC1(C)OB(c2cn[nH]c2)OC1(C)C.C[C@@H](C(N)=O)N1CCCC1.C[C@H](N)C(N)=O.Clc1cc2cc(Br)ccc2cn1.ICI.[2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)[C@H](C)N4CCCC4)cc3c2)cn1.[2H]C([2H])([2H])n1cc(-c2ccc3cnc(Cl)cc3c2)cn1.[2H]C([2H])([2H])n1cc(B2OC(C)(C)C(C)(C)O2)cn1.[2H]CF.[Cl-]
InChIInChI=1S/C21H24N4O.C13H10ClN3.C10H17BN2O2.C9H15BN2O2.C9H5BrClN.C7H14N2O.C4H8Br2.C3H8N2O.C2H6.CH3F.CH2I2.2CH4.ClH/c1-15(25-7-3-4-8-25)21(26)11-20-10-18-9-16(5-6-17(18)12-22-20)19-13-23-24(2)14-19;1-17-8-12(7-16-17)9-2-3-10-6-15-13(14)5-11(10)4-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-6(7(8)10)9-4-2-3-5-9;5-3-1-2-4-6;1-2(4)3(5)6;2*1-2;2-1-3;;;/h5-6,9-10,12-15H,3-4,7-8,11H2,1-2H3;2-8H,1H3;6-7H,1-5H3;5-6H,1-4H3,(H,11,12);1-5H;6H,2-5H2,1H3,(H2,8,10);1-4H2;2H,4H2,1H3,(H2,5,6);1-2H3;1H3;1H2;2*1H4;1H/p-1/t15-;;;;;6-;;2-;;;;;;/m0....0.0....../s1/i2D3;1D3;5D3;;;;;;;1D;;;;
InChIKeyVELRTHRXESVLPC-CDAOPIPISA-M
MW2092.53 g/mol
LogP14.63
Rot. Bonds17

About (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

(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 (PubChem CID 162021306) has the molecular formula C82H120B2Br3Cl3FI2N16O7- and a molecular weight of 2092.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID162021306
Molecular FormulaC82H120B2Br3Cl3FI2N16O7-
Molecular Weight2092.53 g/mol
Exact Mass2087.50
IUPAC Name(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
SMILESBrCCCCBr.C.C.CC.CC1(C)OB(c2cn[nH]c2)OC1(C)C.C[C@@H](C(N)=O)N1CCCC1.C[C@H](N)C(N)=O.Clc1cc2cc(Br)ccc2cn1.ICI.[2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)[C@H](C)N4CCCC4)cc3c2)cn1.[2H]C([2H])([2H])n1cc(-c2ccc3cnc(Cl)cc3c2)cn1.[2H]C([2H])([2H])n1cc(B2OC(C)(C)C(C)(C)O2)cn1.[2H]CF.[Cl-]
InChIInChI=1S/C21H24N4O.C13H10ClN3.C10H17BN2O2.C9H15BN2O2.C9H5BrClN.C7H14N2O.C4H8Br2.C3H8N2O.C2H6.CH3F.CH2I2.2CH4.ClH/c1-15(25-7-3-4-8-25)21(26)11-20-10-18-9-16(5-6-17(18)12-22-20)19-13-23-24(2)14-19;1-17-8-12(7-16-17)9-2-3-10-6-15-13(14)5-11(10)4-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-6(7(8)10)9-4-2-3-5-9;5-3-1-2-4-6;1-2(4)3(5)6;2*1-2;2-1-3;;;/h5-6,9-10,12-15H,3-4,7-8,11H2,1-2H3;2-8H,1H3;6-7H,1-5H3;5-6H,1-4H3,(H,11,12);1-5H;6H,2-5H2,1H3,(H2,8,10);1-4H2;2H,4H2,1H3,(H2,5,6);1-2H3;1H3;1H2;2*1H4;1H/p-1/t15-;;;;;6-;;2-;;;;;;/m0....0.0....../s1/i2D3;1D3;5D3;;;;;;;1D;;;;
InChIKeyVELRTHRXESVLPC-CDAOPIPISA-M
XLogP14.63
TPSA293.48 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds17
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002092.53
LogP ≤ 514.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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': 'iodine', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

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
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
(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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is BrCCCCBr.C.C.CC.CC1(C)OB(c2cn[nH]c2)OC1(C)C.C[C@@H](C(N)=O)N1CCCC1.C[C@H](N)C(N)=O.Clc1cc2cc(Br)ccc2cn1.ICI.[2H]C([2H])([2H])n1cc(-c2ccc3cnc(CC(=O)[C@H](C)N4CCCC4)cc3c2)cn1.[2H]C([2H])([2H])n1cc(-c2ccc3cnc(Cl)cc3c2)cn1.[2H]C([2H])([2H])n1cc(B2OC(C)(C)C(C)(C)O2)cn1.[2H]CF.[Cl-].
What is the InChIKey of (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?
The InChIKey is VELRTHRXESVLPC-CDAOPIPISA-M. The full InChI is InChI=1S/C21H24N4O.C13H10ClN3.C10H17BN2O2.C9H15BN2O2.C9H5BrClN.C7H14N2O.C4H8Br2.C3H8N2O.C2H6.CH3F.CH2I2.2CH4.ClH/c1-15(25-7-3-4-8-25)21(26)11-20-10-18-9-16(5-6-17(18)12-22-20)19-13-23-24(2)14-19;1-17-8-12(7-16-17)9-2-3-10-6-15-13(14)5-11(10)4-9;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;10-8-2-1-6-5-12-9(11)4-7(6)3-8;1-6(7(8)10)9-4-2-3-5-9;5-3-1-2-4-6;1-2(4)3(5)6;2*1-2;2-1-3;;;/h5-6,9-10,12-15H,3-4,7-8,11H2,1-2H3;2-8H,1H3;6-7H,1-5H3;5-6H,1-4H3,(H,11,12);1-5H;6H,2-5H2,1H3,(H2,8,10);1-4H2;2H,4H2,1H3,(H2,5,6);1-2H3;1H3;1H2;2*1H4;1H/p-1/t15-;;;;;6-;;2-;;;;;;/m0....0.0....../s1/i2D3;1D3;5D3;;;;;;;1D;;;;.
What are the key properties of (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?
(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 has a molecular weight of 2092.53 g/mol, XLogP of 14.63, 17 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 162021306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).