benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide

C102H111BBr2F3N15O14 — CID 159836964

About benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide

benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide (PubChem CID 159836964) has the molecular formula C102H111BBr2F3N15O14 and a molecular weight of 1998.71 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-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;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-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide
• PubChem CID: 159836964
• Molecular Formula: C102H111BBr2F3N15O14
• Molecular Weight: 1998.71 g/mol
• Exact Mass: 1995.68
• IUPAC Name: benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide
• SMILES: Br.C.C.C.C.CC#CC(=O)O.COc1cccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n4ccncc34)cc2)c1F.COc1cccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)OCc4ccccc4)n4ccncc34)cc2)c1F.COc1cccc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1F.O=C(OCc1ccccc1)N1CCC[C@H]1c1nc(Br)c2cnccn12
• InChI: InChI=1S/C32H28FN5O4.C24H22FN5O2.C20H23BFNO4.C18H17BrN4O2.C4H4O2.4CH4.BrH/c1-41-27-11-5-9-24(28(27)33)35-31(39)23-14-12-22(13-15-23)29-26-19-34-16-18-37(26)30(36-29)25-10-6-17-38(25)32(40)42-20-21-7-3-2-4-8-21;1-32-20-6-2-4-17(21(20)25)28-24(31)16-9-7-15(8-10-16)22-19-14-26-12-13-30(19)23(29-22)18-5-3-11-27-18;1-19(2)20(3,4)27-21(26-19)14-11-9-13(10-12-14)18(24)23-15-7-6-8-16(25-5)17(15)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;1-2-3-4(5)6;;;;;/h2-5,7-9,11-16,18-19,25H,6,10,17,20H2,1H3,(H,35,39);2,4,6-10,12-14,18,27H,3,5,11H2,1H3,(H,28,31);6-12H,1-5H3,(H,23,24);1-3,5-6,8,10-11,14H,4,7,9,12H2;1H3,(H,5,6);4*1H4;1H/t25-;18-;;14-;;;;;;/m00.0....../s1
• InChIKey: HCUVQGVSFICKQN-YCIVITKKSA-N
• XLogP: 21.06
• TPSA: 332.43 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 19
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1998.71
LogP ≤ 5	21.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;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-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide (CID 159836964) is benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;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-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;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-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide is Br.C.C.C.C.CC#CC(=O)O.COc1cccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4)n4ccncc34)cc2)c1F.COc1cccc(NC(=O)c2ccc(-c3nc([C@@H]4CCCN4C(=O)OCc4ccccc4)n4ccncc34)cc2)c1F.COc1cccc(NC(=O)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c1F.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-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide?

The InChIKey is HCUVQGVSFICKQN-YCIVITKKSA-N. The full InChI is InChI=1S/C32H28FN5O4.C24H22FN5O2.C20H23BFNO4.C18H17BrN4O2.C4H4O2.4CH4.BrH/c1-41-27-11-5-9-24(28(27)33)35-31(39)23-14-12-22(13-15-23)29-26-19-34-16-18-37(26)30(36-29)25-10-6-17-38(25)32(40)42-20-21-7-3-2-4-8-21;1-32-20-6-2-4-17(21(20)25)28-24(31)16-9-7-15(8-10-16)22-19-14-26-12-13-30(19)23(29-22)18-5-3-11-27-18;1-19(2)20(3,4)27-21(26-19)14-11-9-13(10-12-14)18(24)23-15-7-6-8-16(25-5)17(15)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;1-2-3-4(5)6;;;;;/h2-5,7-9,11-16,18-19,25H,6,10,17,20H2,1H3,(H,35,39);2,4,6-10,12-14,18,27H,3,5,11H2,1H3,(H,28,31);6-12H,1-5H3,(H,23,24);1-3,5-6,8,10-11,14H,4,7,9,12H2;1H3,(H,5,6);4*1H4;1H/t25-;18-;;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-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide?

benzyl (2S)-2-(1-bromoimidazo[1,5-a]pyrazin-3-yl)pyrrolidine-1-carboxylate;benzyl (2S)-2-[1-[4-[(2-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide has a molecular weight of 1998.71 g/mol, XLogP of 21.06, 19 rotatable bonds, 5 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-fluoro-3-methoxyphenyl)carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]pyrrolidine-1-carboxylate;but-2-ynoic acid;N-(2-fluoro-3-methoxyphenyl)-4-[3-[(2S)-pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]benzamide;N-(2-fluoro-3-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide;methane;hydrobromide is sourced from PubChem (CID 159836964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).