benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide

C113H110B2Br3ClF8N12O13 — CID 160868257

About benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide

benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide (PubChem CID 160868257) has the molecular formula C113H110B2Br3ClF8N12O13 and a molecular weight of 2292.97 g/mol. Its IUPAC name is benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide.

Molecular Properties

• Compound Name: benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide
• PubChem CID: 160868257
• Molecular Formula: C113H110B2Br3ClF8N12O13
• Molecular Weight: 2292.97 g/mol
• Exact Mass: 2288.56
• IUPAC Name: benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide
• SMILES: Br.C=CC(=O)Cl.CC1(C)OB(c2ccc(O)cc2)OC1(C)C.CC1(C)OB(c2ccc(OCc3cccc(F)c3F)cc2)OC1(C)C.Fc1cccc(CBr)c1F.Fc1cccc(COc2ccc(-c3nc([C@@H]4CCCN4)n4ccncc34)cc2)c1F.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(F)c3F)cc2)c2cnccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2cnccn12
• InChI: InChI=1S/C31H26F2N4O3.C23H20F2N4O.C19H21BF2O3.C18H17BrN4O2.C12H17BO3.C7H5BrF2.C3H3ClO.BrH/c32-25-9-4-8-23(28(25)33)20-39-24-13-11-22(12-14-24)29-27-18-34-15-17-36(27)30(35-29)26-10-5-16-37(26)31(38)40-19-21-6-2-1-3-7-21;24-18-4-1-3-16(21(18)25)14-30-17-8-6-15(7-9-17)22-20-13-26-11-12-29(20)23(28-22)19-5-2-10-27-19;1-18(2)19(3,4)25-20(24-18)14-8-10-15(11-9-14)23-12-13-6-5-7-16(21)17(13)22;19-16-15-11-20-8-10-22(15)17(21-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;8-4-5-2-1-3-6(9)7(5)10;1-2-3(4)5;/h1-4,6-9,11-15,17-18,26H,5,10,16,19-20H2;1,3-4,6-9,11-13,19,27H,2,5,10,14H2;5-11H,12H2,1-4H3;1-3,5-6,8,10-11,14H,4,7,9,12H2;5-8,14H,1-4H3;1-3H,4H2;2H,1H2;1H/t26-;19-;;14-;;;;/m00.0..../s1
• InChIKey: XLNPDTKHWOHNIE-IKEWTESYSA-N
• XLogP: 25.28
• TPSA: 263.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 23
• Rotatable Bonds: 22
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2292.97
LogP ≤ 5	25.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide?

The IUPAC name of benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide (CID 160868257) is benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide.

What is the SMILES notation for benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide?

The canonical SMILES for benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide is Br.C=CC(=O)Cl.CC1(C)OB(c2ccc(O)cc2)OC1(C)C.CC1(C)OB(c2ccc(OCc3cccc(F)c3F)cc2)OC1(C)C.Fc1cccc(CBr)c1F.Fc1cccc(COc2ccc(-c3nc([C@@H]4CCCN4)n4ccncc34)cc2)c1F.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(-c2ccc(OCc3cccc(F)c3F)cc2)c2cnccn12.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2cnccn12.

What is the InChIKey of benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide?

The InChIKey is XLNPDTKHWOHNIE-IKEWTESYSA-N. The full InChI is InChI=1S/C31H26F2N4O3.C23H20F2N4O.C19H21BF2O3.C18H17BrN4O2.C12H17BO3.C7H5BrF2.C3H3ClO.BrH/c32-25-9-4-8-23(28(25)33)20-39-24-13-11-22(12-14-24)29-27-18-34-15-17-36(27)30(35-29)26-10-5-16-37(26)31(38)40-19-21-6-2-1-3-7-21;24-18-4-1-3-16(21(18)25)14-30-17-8-6-15(7-9-17)22-20-13-26-11-12-29(20)23(28-22)19-5-2-10-27-19;1-18(2)19(3,4)25-20(24-18)14-8-10-15(11-9-14)23-12-13-6-5-7-16(21)17(13)22;19-16-15-11-20-8-10-22(15)17(21-16)14-7-4-9-23(14)18(24)25-12-13-5-2-1-3-6-13;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;8-4-5-2-1-3-6(9)7(5)10;1-2-3(4)5;/h1-4,6-9,11-15,17-18,26H,5,10,16,19-20H2;1,3-4,6-9,11-13,19,27H,2,5,10,14H2;5-11H,12H2,1-4H3;1-3,5-6,8,10-11,14H,4,7,9,12H2;5-8,14H,1-4H3;1-3H,4H2;2H,1H2;1H/t26-;19-;;14-;;;;/m00.0..../s1.

What are the key properties of benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide?

benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide has a molecular weight of 2292.97 g/mol, XLogP of 25.28, 22 rotatable bonds, 2 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2,3-difluorophenyl)methoxy]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;1-(bromomethyl)-2,3-difluorobenzene;1-[4-[(2,3-difluorophenyl)methoxy]phenyl]-3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazine;2-[4-[(2,3-difluorophenyl)methoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;prop-2-enoyl chloride;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol;hydrobromide is sourced from PubChem (CID 160868257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).