N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide

C38H43BF2N8O — CID 71576636

IUPACN-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCc3ccc(-n4nc(C)c(/C=N/N5CCN(Cc6ccccc6)CC5)c4C)cc3)=[N+]1[B-]2(F)F
InChIInChI=1S/C38H43BF2N8O/c1-27-22-28(2)47-37(27)23-35-15-14-33(48(35)39(47,40)41)16-17-38(50)42-24-31-10-12-34(13-11-31)49-30(4)36(29(3)44-49)25-43-46-20-18-45(19-21-46)26-32-8-6-5-7-9-32/h5-15,22-23,25H,16-21,24,26H2,1-4H3,(H,42,50)/b43-25+
InChIKeyORCSIMWTXXVOEH-HYNHWIHPSA-N
MW676.63 g/mol
LogP5.76
Rot. Bonds10

About N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide

N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide (PubChem CID 71576636) has the molecular formula C38H43BF2N8O and a molecular weight of 676.63 g/mol. Its IUPAC name is N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide.

Molecular Properties

Compound NameN-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide
PubChem CID71576636
Molecular FormulaC38H43BF2N8O
Molecular Weight676.63 g/mol
Exact Mass676.36
IUPAC NameN-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide
SMILESCc1cc(C)n2c1C=C1C=CC(CCC(=O)NCc3ccc(-n4nc(C)c(/C=N/N5CCN(Cc6ccccc6)CC5)c4C)cc3)=[N+]1[B-]2(F)F
InChIInChI=1S/C38H43BF2N8O/c1-27-22-28(2)47-37(27)23-35-15-14-33(48(35)39(47,40)41)16-17-38(50)42-24-31-10-12-34(13-11-31)49-30(4)36(29(3)44-49)25-43-46-20-18-45(19-21-46)26-32-8-6-5-7-9-32/h5-15,22-23,25H,16-21,24,26H2,1-4H3,(H,42,50)/b43-25+
InChIKeyORCSIMWTXXVOEH-HYNHWIHPSA-N
XLogP5.76
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.63
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pipzn(79)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide?
The IUPAC name of N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide (CID 71576636) is N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide.
What is the SMILES notation for N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide?
The canonical SMILES for N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide is Cc1cc(C)n2c1C=C1C=CC(CCC(=O)NCc3ccc(-n4nc(C)c(/C=N/N5CCN(Cc6ccccc6)CC5)c4C)cc3)=[N+]1[B-]2(F)F.
What is the InChIKey of N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide?
The InChIKey is ORCSIMWTXXVOEH-HYNHWIHPSA-N. The full InChI is InChI=1S/C38H43BF2N8O/c1-27-22-28(2)47-37(27)23-35-15-14-33(48(35)39(47,40)41)16-17-38(50)42-24-31-10-12-34(13-11-31)49-30(4)36(29(3)44-49)25-43-46-20-18-45(19-21-46)26-32-8-6-5-7-9-32/h5-15,22-23,25H,16-21,24,26H2,1-4H3,(H,42,50)/b43-25+.
What are the key properties of N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide?
N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide has a molecular weight of 676.63 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-3,5-dimethylpyrazol-1-yl]phenyl]methyl]-3-(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)propanamide is sourced from PubChem (CID 71576636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).