3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide

C41H55BF2N4O5 — CID 10032871

About 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide

3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide (PubChem CID 10032871) has the molecular formula C41H55BF2N4O5 and a molecular weight of 732.72 g/mol. Its IUPAC name is 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide.

Molecular Properties

• Compound Name: 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide
• PubChem CID: 10032871
• Molecular Formula: C41H55BF2N4O5
• Molecular Weight: 732.72 g/mol
• Exact Mass: 732.42
• IUPAC Name: 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide
• SMILES: COc1ccc(CCN(C)CCCC(CNC(=O)CCc2ccc(/C=C3\N=C(C)C=C3C)n2B(F)F)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
• InChI: InChI=1S/C41H55BF2N4O5/c1-28(2)41(32-12-17-37(51-7)39(25-32)53-9,20-10-21-47(5)22-19-31-11-16-36(50-6)38(24-31)52-8)27-45-40(49)18-15-33-13-14-34(48(33)42(43)44)26-35-29(3)23-30(4)46-35/h11-14,16-17,23-26,28H,10,15,18-22,27H2,1-9H3,(H,45,49)/b35-26-
• InChIKey: WSQATOADZAPCCB-JYUHDHNASA-N
• XLogP: 7.65
• TPSA: 86.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.72
LogP ≤ 5	7.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide?

The IUPAC name of 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide (CID 10032871) is 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide.

What is the SMILES notation for 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide?

The canonical SMILES for 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide is COc1ccc(CCN(C)CCCC(CNC(=O)CCc2ccc(/C=C3\N=C(C)C=C3C)n2B(F)F)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC.

What is the InChIKey of 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide?

The InChIKey is WSQATOADZAPCCB-JYUHDHNASA-N. The full InChI is InChI=1S/C41H55BF2N4O5/c1-28(2)41(32-12-17-37(51-7)39(25-32)53-9,20-10-21-47(5)22-19-31-11-16-36(50-6)38(24-31)52-8)27-45-40(49)18-15-33-13-14-34(48(33)42(43)44)26-35-29(3)23-30(4)46-35/h11-14,16-17,23-26,28H,10,15,18-22,27H2,1-9H3,(H,45,49)/b35-26-.

What are the key properties of 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide?

3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide has a molecular weight of 732.72 g/mol, XLogP of 7.65, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-difluoroboranyl-5-[(Z)-(3,5-dimethylpyrrol-2-ylidene)methyl]pyrrol-2-yl]-N-[2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentyl]propanamide is sourced from PubChem (CID 10032871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).