(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C101H106B3Br2F4IN11O17- — CID 159804990

About (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159804990) has the molecular formula C101H106B3Br2F4IN11O17- and a molecular weight of 2141.16 g/mol. Its IUPAC name is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;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: (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159804990
• Molecular Formula: C101H106B3Br2F4IN11O17-
• Molecular Weight: 2141.16 g/mol
• Exact Mass: 2138.54
• IUPAC Name: (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OB(c2cccc3c2CCNC3=O)OC1(C)C.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3cccc4c3CCNC4=O)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(Br)cc12.O=C1CCCc2c(Br)cccc21.O=C1NCCc2c1cccc2-c1ccc2nccc(C(=O)O)c2c1
• InChI: InChI=1S/C27H22F2N4O3.C19H14N2O3.C15H20BNO3.C12H24B2O4.C10H6BrNO2.C10H9BrO.C8H11F2IN3O/c28-27(29)13-17(14-30)33(15-27)25(35)7-6-24(34)20-9-10-31-23-5-4-16(12-22(20)23)18-2-1-3-21-19(18)8-11-32-26(21)36;22-18-14-3-1-2-12(13(14)6-9-21-18)11-4-5-17-16(10-11)15(19(23)24)7-8-20-17;1-14(2)15(3,4)20-16(19-14)12-7-5-6-11-10(12)8-9-17-13(11)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;11-9-5-1-4-8-7(9)3-2-6-10(8)12;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h1-5,9-10,12,17H,6-8,11,13,15H2,(H,32,36);1-5,7-8,10H,6,9H2,(H,21,22)(H,23,24);5-7H,8-9H2,1-4H3,(H,17,18);1-8H3;1-5H,(H,13,14);1,4-5H,2-3,6H2;6H,1-3,5,13H2/q;;;;;;-1/t17-;;;;;;6-/m0.....0/s1
• InChIKey: YUYDYHQOUCYKBV-CNRDVTJSSA-N
• XLogP: 13.08
• TPSA: 404.31 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 13
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2141.16
LogP ≤ 5	13.08
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;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 (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159804990) is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;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 (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;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 (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;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.CC1(C)OB(c2cccc3c2CCNC3=O)OC1(C)C.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3cccc4c3CCNC4=O)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(Br)cc12.O=C1CCCc2c(Br)cccc21.O=C1NCCc2c1cccc2-c1ccc2nccc(C(=O)O)c2c1.

What is the InChIKey of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is YUYDYHQOUCYKBV-CNRDVTJSSA-N. The full InChI is InChI=1S/C27H22F2N4O3.C19H14N2O3.C15H20BNO3.C12H24B2O4.C10H6BrNO2.C10H9BrO.C8H11F2IN3O/c28-27(29)13-17(14-30)33(15-27)25(35)7-6-24(34)20-9-10-31-23-5-4-16(12-22(20)23)18-2-1-3-21-19(18)8-11-32-26(21)36;22-18-14-3-1-2-12(13(14)6-9-21-18)11-4-5-17-16(10-11)15(19(23)24)7-8-20-17;1-14(2)15(3,4)20-16(19-14)12-7-5-6-11-10(12)8-9-17-13(11)18;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;11-6-1-2-9-8(5-6)7(10(13)14)3-4-12-9;11-9-5-1-4-8-7(9)3-2-6-10(8)12;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h1-5,9-10,12,17H,6-8,11,13,15H2,(H,32,36);1-5,7-8,10H,6,9H2,(H,21,22)(H,23,24);5-7H,8-9H2,1-4H3,(H,17,18);1-8H3;1-5H,(H,13,14);1,4-5H,2-3,6H2;6H,1-3,5,13H2/q;;;;;;-1/t17-;;;;;;6-/m0.....0/s1.

What are the key properties of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

(2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;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 2141.16 g/mol, XLogP of 13.08, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;5-bromo-3,4-dihydro-2H-naphthalen-1-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(1-oxo-3,4-dihydro-2H-isoquinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-isoquinolin-1-one;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 159804990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).