(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

C80H112B2Br3Cl3FI2N16O7- — CID 162130857

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;(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;(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 162130857) has the molecular formula C80H112B2Br3Cl3FI2N16O7- and a molecular weight of 2060.44 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;(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;(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: 162130857
• Molecular Formula: C80H112B2Br3Cl3FI2N16O7-
• Molecular Weight: 2060.44 g/mol
• Exact Mass: 2055.44
• 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;(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
• SMILES: BrCCCCBr.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-]
• InChI: InChI=1S/C21H24N4O.C13H10ClN3.C10H17BN2O2.C9H15BN2O2.C9H5BrClN.C7H14N2O.C4H8Br2.C3H8N2O.C2H6.CH3F.CH2I2.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;1H/p-1/t15-;;;;;6-;;2-;;;;/m0....0.0..../s1/i2D3;1D3;5D3;;;;;;;1D
• InChIKey: XDCMYCIMOFVKQP-QLORLFFGSA-M
• XLogP: 13.36
• TPSA: 293.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2060.44
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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'}

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;(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;(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) 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;(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;(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;(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.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;(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 XDCMYCIMOFVKQP-QLORLFFGSA-M. The full InChI is InChI=1S/C21H24N4O.C13H10ClN3.C10H17BN2O2.C9H15BN2O2.C9H5BrClN.C7H14N2O.C4H8Br2.C3H8N2O.C2H6.CH3F.CH2I2.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;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;(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;(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 2060.44 g/mol, XLogP of 13.36, 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;(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 162130857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).