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

C120H122B3Br4F4IN11O19- — CID 158100913

About (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158100913) has the molecular formula C120H122B3Br4F4IN11O19- and a molecular weight of 2577.30 g/mol. Its IUPAC name is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158100913
• Molecular Formula: C120H122B3Br4F4IN11O19-
• Molecular Weight: 2577.30 g/mol
• Exact Mass: 2572.49
• IUPAC Name: (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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(c2cccc3c2CCC(=O)C3)OC1(C)C.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3cccc4c3CCC(=O)N4)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(Br)cc12.O=C1CCc2c(Br)cccc21.O=C1CCc2c(Br)cccc2C1.O=C1CCc2c(cccc2-c2ccc3nccc(C(=O)O)c3c2)N1.O=C1NCCc2c(Br)cccc21
• InChI: InChI=1S/C27H22F2N4O3.C19H14N2O3.C16H21BO3.C12H24B2O4.C10H6BrNO2.C10H9BrO.C9H8BrNO.C9H7BrO.C8H11F2IN3O/c28-27(29)13-17(14-30)33(15-27)26(36)9-7-24(34)20-10-11-31-22-6-4-16(12-21(20)22)18-2-1-3-23-19(18)5-8-25(35)32-23;22-18-7-5-13-12(2-1-3-17(13)21-18)11-4-6-16-15(10-11)14(19(23)24)8-9-20-16;1-15(2)16(3,4)20-17(19-15)14-7-5-6-11-10-12(18)8-9-13(11)14;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;11-10-3-1-2-7-6-8(12)4-5-9(7)10;10-8-3-1-2-7-6(8)4-5-11-9(7)12;10-8-3-1-2-7-6(8)4-5-9(7)11;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h1-4,6,10-12,17H,5,7-9,13,15H2,(H,32,35);1-4,6,8-10H,5,7H2,(H,21,22)(H,23,24);5-7H,8-10H2,1-4H3;1-8H3;1-5H,(H,13,14);1-3H,4-6H2;1-3H,4-5H2,(H,11,12);1-3H,4-5H2;6H,1-3,5,13H2/q;;;;;;;;-1/t17-;;;;;;;;6-/m0.......0/s1
• InChIKey: SLKSXAKGAFJPQT-KJEHJEIHSA-N
• XLogP: 18.90
• TPSA: 438.45 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 13
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2577.30
LogP ≤ 5	18.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-one;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158100913) is (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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(c2cccc3c2CCC(=O)C3)OC1(C)C.N#C[C@@H]1CC(F)(F)CN1C(=O)CCC(=O)c1ccnc2ccc(-c3cccc4c3CCC(=O)N4)cc12.N#C[C@@H]1CC(F)(F)CN1C(=O)CC[I-]N.O=C(O)c1ccnc2ccc(Br)cc12.O=C1CCc2c(Br)cccc21.O=C1CCc2c(Br)cccc2C1.O=C1CCc2c(cccc2-c2ccc3nccc(C(=O)O)c3c2)N1.O=C1NCCc2c(Br)cccc21.

What is the InChIKey of (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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 SLKSXAKGAFJPQT-KJEHJEIHSA-N. The full InChI is InChI=1S/C27H22F2N4O3.C19H14N2O3.C16H21BO3.C12H24B2O4.C10H6BrNO2.C10H9BrO.C9H8BrNO.C9H7BrO.C8H11F2IN3O/c28-27(29)13-17(14-30)33(15-27)26(36)9-7-24(34)20-10-11-31-22-6-4-16(12-21(20)22)18-2-1-3-23-19(18)5-8-25(35)32-23;22-18-7-5-13-12(2-1-3-17(13)21-18)11-4-6-16-15(10-11)14(19(23)24)8-9-20-16;1-15(2)16(3,4)20-17(19-15)14-7-5-6-11-10-12(18)8-9-13(11)14;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;11-10-3-1-2-7-6-8(12)4-5-9(7)10;10-8-3-1-2-7-6(8)4-5-11-9(7)12;10-8-3-1-2-7-6(8)4-5-9(7)11;9-8(10)3-6(4-12)14(5-8)7(15)1-2-11-13/h1-4,6,10-12,17H,5,7-9,13,15H2,(H,32,35);1-4,6,8-10H,5,7H2,(H,21,22)(H,23,24);5-7H,8-10H2,1-4H3;1-8H3;1-5H,(H,13,14);1-3H,4-6H2;1-3H,4-5H2,(H,11,12);1-3H,4-5H2;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;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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 2577.30 g/mol, XLogP of 18.90, 13 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(3-aminoiodanuidylpropanoyl)-4,4-difluoropyrrolidine-2-carbonitrile;4-bromo-2,3-dihydroinden-1-one;5-bromo-3,4-dihydro-2H-isoquinolin-1-one;5-bromo-3,4-dihydro-1H-naphthalen-2-one;6-bromoquinoline-4-carboxylic acid;(2S)-4,4-difluoro-1-[4-oxo-4-[6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinolin-4-yl]butanoyl]pyrrolidine-2-carbonitrile;6-(2-oxo-3,4-dihydro-1H-quinolin-5-yl)quinoline-4-carboxylic acid;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-naphthalen-2-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 158100913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).