2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide

C29H33BF2N4O2S — CID 59832146

IUPAC2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide
SMILESCC(C)NCCCCCNC(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C29H33BF2N4O2S/c1-21(2)33-16-4-3-5-17-34-29(37)20-38-25-12-8-22(9-13-25)26-14-10-23(35-26)19-24-11-15-27(36(24)30(31)32)28-7-6-18-39-28/h6-15,18-19,21,33H,3-5,16-17,20H2,1-2H3,(H,34,37)/b23-19-
InChIKeyNUIHKFFNKZXYOR-NMWGTECJSA-N
MW550.48 g/mol
LogP6.05
Rot. Bonds14

About 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide

2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide (PubChem CID 59832146) has the molecular formula C29H33BF2N4O2S and a molecular weight of 550.48 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide.

Molecular Properties

Compound Name2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide
PubChem CID59832146
Molecular FormulaC29H33BF2N4O2S
Molecular Weight550.48 g/mol
Exact Mass550.24
IUPAC Name2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide
SMILESCC(C)NCCCCCNC(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C29H33BF2N4O2S/c1-21(2)33-16-4-3-5-17-34-29(37)20-38-25-12-8-22(9-13-25)26-14-10-23(35-26)19-24-11-15-27(36(24)30(31)32)28-7-6-18-39-28/h6-15,18-19,21,33H,3-5,16-17,20H2,1-2H3,(H,34,37)/b23-19-
InChIKeyNUIHKFFNKZXYOR-NMWGTECJSA-N
XLogP6.05
TPSA67.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.48
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide 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 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide?
The IUPAC name of 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide (CID 59832146) is 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide.
What is the SMILES notation for 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide?
The canonical SMILES for 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide is CC(C)NCCCCCNC(=O)COc1ccc(C2=N/C(=C\c3ccc(-c4cccs4)n3B(F)F)C=C2)cc1.
What is the InChIKey of 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide?
The InChIKey is NUIHKFFNKZXYOR-NMWGTECJSA-N. The full InChI is InChI=1S/C29H33BF2N4O2S/c1-21(2)33-16-4-3-5-17-34-29(37)20-38-25-12-8-22(9-13-25)26-14-10-23(35-26)19-24-11-15-27(36(24)30(31)32)28-7-6-18-39-28/h6-15,18-19,21,33H,3-5,16-17,20H2,1-2H3,(H,34,37)/b23-19-.
What are the key properties of 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide?
2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide has a molecular weight of 550.48 g/mol, XLogP of 6.05, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-N-[5-(propan-2-ylamino)pentyl]acetamide is sourced from PubChem (CID 59832146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).