N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide

C20H24FN4O+ — CID 9274845

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCCC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C20H23FN4O/c1-14-15(2)25(12-16-5-7-17(21)8-6-16)20(18(14)11-22)23-19(26)13-24-9-3-4-10-24/h5-8H,3-4,9-10,12-13H2,1-2H3,(H,23,26)/p+1
InChIKeyHATXVKZRNVXIIE-UHFFFAOYSA-O
MW355.44 g/mol
LogP1.78
Rot. Bonds5

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide (PubChem CID 9274845) has the molecular formula C20H24FN4O+ and a molecular weight of 355.44 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide
PubChem CID9274845
Molecular FormulaC20H24FN4O+
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2CCCC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C20H23FN4O/c1-14-15(2)25(12-16-5-7-17(21)8-6-16)20(18(14)11-22)23-19(26)13-24-9-3-4-10-24/h5-8H,3-4,9-10,12-13H2,1-2H3,(H,23,26)/p+1
InChIKeyHATXVKZRNVXIIE-UHFFFAOYSA-O
XLogP1.78
TPSA62.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide (CID 9274845) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide is Cc1c(C#N)c(NC(=O)C[NH+]2CCCC2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide?
The InChIKey is HATXVKZRNVXIIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23FN4O/c1-14-15(2)25(12-16-5-7-17(21)8-6-16)20(18(14)11-22)23-19(26)13-24-9-3-4-10-24/h5-8H,3-4,9-10,12-13H2,1-2H3,(H,23,26)/p+1.
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide has a molecular weight of 355.44 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-pyrrolidin-1-ium-1-ylacetamide is sourced from PubChem (CID 9274845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).