N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide

C26H27BF2N4O2S — CID 72573503

IUPACN-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide
SMILESNCCCCCNC(=O)COc1ccc(C2=NC(=Cc3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C26H27BF2N4O2S/c28-27(29)33-21(9-13-24(33)25-5-4-16-36-25)17-20-8-12-23(32-20)19-6-10-22(11-7-19)35-18-26(34)31-15-3-1-2-14-30/h4-13,16-17H,1-3,14-15,18,30H2,(H,31,34)
InChIKeyZFJWPBAPKOIKLZ-UHFFFAOYSA-N
MW508.40 g/mol
LogP5.01
Rot. Bonds12

About N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide

N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide (PubChem CID 72573503) has the molecular formula C26H27BF2N4O2S and a molecular weight of 508.40 g/mol. Its IUPAC name is N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide
PubChem CID72573503
Molecular FormulaC26H27BF2N4O2S
Molecular Weight508.40 g/mol
Exact Mass508.19
IUPAC NameN-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide
SMILESNCCCCCNC(=O)COc1ccc(C2=NC(=Cc3ccc(-c4cccs4)n3B(F)F)C=C2)cc1
InChIInChI=1S/C26H27BF2N4O2S/c28-27(29)33-21(9-13-24(33)25-5-4-16-36-25)17-20-8-12-23(32-20)19-6-10-22(11-7-19)35-18-26(34)31-15-3-1-2-14-30/h4-13,16-17H,1-3,14-15,18,30H2,(H,31,34)
InChIKeyZFJWPBAPKOIKLZ-UHFFFAOYSA-N
XLogP5.01
TPSA81.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.40
LogP ≤ 55.01
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide?
The IUPAC name of N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide (CID 72573503) is N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide.
What is the SMILES notation for N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide?
The canonical SMILES for N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide is NCCCCCNC(=O)COc1ccc(C2=NC(=Cc3ccc(-c4cccs4)n3B(F)F)C=C2)cc1.
What is the InChIKey of N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide?
The InChIKey is ZFJWPBAPKOIKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27BF2N4O2S/c28-27(29)33-21(9-13-24(33)25-5-4-16-36-25)17-20-8-12-23(32-20)19-6-10-22(11-7-19)35-18-26(34)31-15-3-1-2-14-30/h4-13,16-17H,1-3,14-15,18,30H2,(H,31,34).
What are the key properties of N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide?
N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide has a molecular weight of 508.40 g/mol, XLogP of 5.01, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-aminopentyl)-2-[4-[5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]acetamide is sourced from PubChem (CID 72573503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).