4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C103H133B3Br2F4N16O15 — CID 167703869

About 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 167703869) has the molecular formula C103H133B3Br2F4N16O15 and a molecular weight of 2103.53 g/mol. Its IUPAC name is 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;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: 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 167703869
• Molecular Formula: C103H133B3Br2F4N16O15
• Molecular Weight: 2103.53 g/mol
• Exact Mass: 2100.87
• IUPAC Name: 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;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.CCOc1cc(C(C)N2CCc3c(B4OC(C)(C)C(C)(C)O4)cc(CCN4C[C@@H](O)[C@H]4C)cc3C2=O)ncc1C#N.CCOc1cc(C(C)N2CCc3c(Br)cc(CCN4C[C@@H](O)[C@H]4C)cc3C2=O)ncc1C#N.CCOc1cc([C@H](C)N2CCc3c(cc(CCN4C[C@@H](O)[C@H]4C)cc3-c3cn(C)nc3C(F)F)C2=O)ncc1C#N.Cn1cc(Br)c(C(F)F)n1
• InChI: InChI=1S/C31H41BN4O5.C30H34F2N6O3.C25H29BrN4O3.C12H24B2O4.C5H5BrF2N2/c1-8-39-28-15-26(34-17-22(28)16-33)19(2)36-12-10-23-24(29(36)38)13-21(9-11-35-18-27(37)20(35)3)14-25(23)32-40-30(4,5)31(6,7)41-32;1-5-41-27-12-25(34-14-20(27)13-33)17(2)38-9-7-21-22(24-15-36(4)35-28(24)29(31)32)10-19(11-23(21)30(38)40)6-8-37-16-26(39)18(37)3;1-4-33-24-11-22(28-13-18(24)12-27)15(2)30-8-6-19-20(25(30)32)9-17(10-21(19)26)5-7-29-14-23(31)16(29)3;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10-2-3(6)4(9-10)5(7)8/h13-15,17,19-20,27,37H,8-12,18H2,1-7H3;10-12,14-15,17-18,26,29,39H,5-9,16H2,1-4H3;9-11,13,15-16,23,31H,4-8,14H2,1-3H3;1-8H3;2,5H,1H3/t19?,20-,27-;17-,18+,26+;15?,16-,23-;;/m101../s1
• InChIKey: YUOLTLNUGLZHPL-ZTFLCEJQSA-N
• XLogP: 14.93
• TPSA: 360.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 26
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2103.53
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;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 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 167703869) is 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;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 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;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 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;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.CCOc1cc(C(C)N2CCc3c(B4OC(C)(C)C(C)(C)O4)cc(CCN4C[C@@H](O)[C@H]4C)cc3C2=O)ncc1C#N.CCOc1cc(C(C)N2CCc3c(Br)cc(CCN4C[C@@H](O)[C@H]4C)cc3C2=O)ncc1C#N.CCOc1cc([C@H](C)N2CCc3c(cc(CCN4C[C@@H](O)[C@H]4C)cc3-c3cn(C)nc3C(F)F)C2=O)ncc1C#N.Cn1cc(Br)c(C(F)F)n1.

What is the InChIKey of 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is YUOLTLNUGLZHPL-ZTFLCEJQSA-N. The full InChI is InChI=1S/C31H41BN4O5.C30H34F2N6O3.C25H29BrN4O3.C12H24B2O4.C5H5BrF2N2/c1-8-39-28-15-26(34-17-22(28)16-33)19(2)36-12-10-23-24(29(36)38)13-21(9-11-35-18-27(37)20(35)3)14-25(23)32-40-30(4,5)31(6,7)41-32;1-5-41-27-12-25(34-14-20(27)13-33)17(2)38-9-7-21-22(24-15-36(4)35-28(24)29(31)32)10-19(11-23(21)30(38)40)6-8-37-16-26(39)18(37)3;1-4-33-24-11-22(28-13-18(24)12-27)15(2)30-8-6-19-20(25(30)32)9-17(10-21(19)26)5-7-29-14-23(31)16(29)3;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-10-2-3(6)4(9-10)5(7)8/h13-15,17,19-20,27,37H,8-12,18H2,1-7H3;10-12,14-15,17-18,26,29,39H,5-9,16H2,1-4H3;9-11,13,15-16,23,31H,4-8,14H2,1-3H3;1-8H3;2,5H,1H3/t19?,20-,27-;17-,18+,26+;15?,16-,23-;;/m101../s1.

What are the key properties of 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;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 2103.53 g/mol, XLogP of 14.93, 26 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-(difluoromethyl)-1-methylpyrazole;6-[1-[5-bromo-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;6-[(1S)-1-[5-[3-(difluoromethyl)-1-methylpyrazol-4-yl]-7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-3,4-dihydroisoquinolin-2-yl]ethyl]-4-ethoxypyridine-3-carbonitrile;4-ethoxy-6-[1-[7-[2-[(2R,3R)-3-hydroxy-2-methylazetidin-1-yl]ethyl]-1-oxo-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydroisoquinolin-2-yl]ethyl]pyridine-3-carbonitrile;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 167703869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).