4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

C47H52BF2N11O3 — CID 157476238

About 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide

4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (PubChem CID 157476238) has the molecular formula C47H52BF2N11O3 and a molecular weight of 867.82 g/mol. Its IUPAC name is 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• PubChem CID: 157476238
• Molecular Formula: C47H52BF2N11O3
• Molecular Weight: 867.82 g/mol
• Exact Mass: 867.43
• IUPAC Name: 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide
• SMILES: Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCN3CCN(C/C=C/C(=O)N4CCC[C@H]4c4nc(-c5ccc(C(=O)Nc6ccccn6)cc5)c5c(N)nccn45)CC3)=[N+]1[B-]2(F)F
• InChI: InChI=1S/C47H52BF2N11O3/c1-32-30-33(2)60-40(32)31-37-17-16-36(61(37)48(60,49)50)18-19-38(62)8-5-22-56-26-28-57(29-27-56)23-7-11-42(63)58-24-6-9-39(58)46-55-43(44-45(51)53-21-25-59(44)46)34-12-14-35(15-13-34)47(64)54-41-10-3-4-20-52-41/h3-4,7,10-17,20-21,25,30-31,39H,5-6,8-9,18-19,22-24,26-29H2,1-2H3,(H2,51,53)(H,52,54,64)/b11-7+/t39-/m0/s1
• InChIKey: IPADVLLGQXEOPG-IBSVHBHHSA-N
• XLogP: 6.31
• TPSA: 150.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.82
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide (CID 157476238) is 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)CCCN3CCN(C/C=C/C(=O)N4CCC[C@H]4c4nc(-c5ccc(C(=O)Nc6ccccn6)cc5)c5c(N)nccn45)CC3)=[N+]1[B-]2(F)F.

What is the InChIKey of 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

The InChIKey is IPADVLLGQXEOPG-IBSVHBHHSA-N. The full InChI is InChI=1S/C47H52BF2N11O3/c1-32-30-33(2)60-40(32)31-37-17-16-36(61(37)48(60,49)50)18-19-38(62)8-5-22-56-26-28-57(29-27-56)23-7-11-42(63)58-24-6-9-39(58)46-55-43(44-45(51)53-21-25-59(44)46)34-12-14-35(15-13-34)47(64)54-41-10-3-4-20-52-41/h3-4,7,10-17,20-21,25,30-31,39H,5-6,8-9,18-19,22-24,26-29H2,1-2H3,(H2,51,53)(H,52,54,64)/b11-7+/t39-/m0/s1.

What are the key properties of 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide?

4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide has a molecular weight of 867.82 g/mol, XLogP of 6.31, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-amino-3-[(2S)-1-[(E)-4-[4-[6-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)-4-oxohexyl]piperazin-1-yl]but-2-enoyl]pyrrolidin-2-yl]imidazo[1,5-a]pyrazin-1-yl]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 157476238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).