N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide

C37H39BF5N7O3 — CID 99773041

IUPACN-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide
SMILESCc1cc(C)n(B(F)F)c1/C=C1/C=CC(CCC(=O)NCCCCCN(CCc2ccccc2)C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)=N1
InChIInChI=1S/C37H39BF5N7O3/c1-26-23-27(2)50(38(42)43)34(26)24-31-14-13-30(45-31)15-18-35(51)44-20-7-4-8-21-48(22-19-28-9-5-3-6-10-28)36(52)49-25-33(46-47-49)29-11-16-32(17-12-29)53-37(39,40)41/h3,5-6,9-14,16-17,23-25H,4,7-8,15,18-22H2,1-2H3,(H,44,51)/b31-24-
InChIKeyUNTGPHFCORHEAQ-QLTSDVKISA-N
MW735.57 g/mol
LogP7.67
Rot. Bonds16

About N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide

N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide (PubChem CID 99773041) has the molecular formula C37H39BF5N7O3 and a molecular weight of 735.57 g/mol. Its IUPAC name is N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide.

Molecular Properties

Compound NameN-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide
PubChem CID99773041
Molecular FormulaC37H39BF5N7O3
Molecular Weight735.57 g/mol
Exact Mass735.31
IUPAC NameN-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide
SMILESCc1cc(C)n(B(F)F)c1/C=C1/C=CC(CCC(=O)NCCCCCN(CCc2ccccc2)C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)=N1
InChIInChI=1S/C37H39BF5N7O3/c1-26-23-27(2)50(38(42)43)34(26)24-31-14-13-30(45-31)15-18-35(51)44-20-7-4-8-21-48(22-19-28-9-5-3-6-10-28)36(52)49-25-33(46-47-49)29-11-16-32(17-12-29)53-37(39,40)41/h3,5-6,9-14,16-17,23-25H,4,7-8,15,18-22H2,1-2H3,(H,44,51)/b31-24-
InChIKeyUNTGPHFCORHEAQ-QLTSDVKISA-N
XLogP7.67
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.57
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide?
The IUPAC name of N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide (CID 99773041) is N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide.
What is the SMILES notation for N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide?
The canonical SMILES for N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide is Cc1cc(C)n(B(F)F)c1/C=C1/C=CC(CCC(=O)NCCCCCN(CCc2ccccc2)C(=O)n2cc(-c3ccc(OC(F)(F)F)cc3)nn2)=N1.
What is the InChIKey of N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide?
The InChIKey is UNTGPHFCORHEAQ-QLTSDVKISA-N. The full InChI is InChI=1S/C37H39BF5N7O3/c1-26-23-27(2)50(38(42)43)34(26)24-31-14-13-30(45-31)15-18-35(51)44-20-7-4-8-21-48(22-19-28-9-5-3-6-10-28)36(52)49-25-33(46-47-49)29-11-16-32(17-12-29)53-37(39,40)41/h3,5-6,9-14,16-17,23-25H,4,7-8,15,18-22H2,1-2H3,(H,44,51)/b31-24-.
What are the key properties of N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide?
N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide has a molecular weight of 735.57 g/mol, XLogP of 7.67, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(5Z)-5-[(1-difluoroboranyl-3,5-dimethylpyrrol-2-yl)methylidene]pyrrol-2-yl]propanoylamino]pentyl]-N-(2-phenylethyl)-4-[4-(trifluoromethoxy)phenyl]triazole-1-carboxamide is sourced from PubChem (CID 99773041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).