N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide

C24H25FN4OS — CID 17422439

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCCC2c2cccs2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C24H25FN4OS/c1-16-17(2)29(14-18-7-9-19(25)10-8-18)24(20(16)13-26)27-23(30)15-28-11-3-5-21(28)22-6-4-12-31-22/h4,6-10,12,21H,3,5,11,14-15H2,1-2H3,(H,27,30)
InChIKeyACGLIPLICULNBP-UHFFFAOYSA-N
MW436.56 g/mol
LogP5.00
Rot. Bonds6

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide (PubChem CID 17422439) has the molecular formula C24H25FN4OS and a molecular weight of 436.56 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
PubChem CID17422439
Molecular FormulaC24H25FN4OS
Molecular Weight436.56 g/mol
Exact Mass436.17
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCCC2c2cccs2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C24H25FN4OS/c1-16-17(2)29(14-18-7-9-19(25)10-8-18)24(20(16)13-26)27-23(30)15-28-11-3-5-21(28)22-6-4-12-31-22/h4,6-10,12,21H,3,5,11,14-15H2,1-2H3,(H,27,30)
InChIKeyACGLIPLICULNBP-UHFFFAOYSA-N
XLogP5.00
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.56
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide (CID 17422439) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide is Cc1c(C#N)c(NC(=O)CN2CCCC2c2cccs2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide?
The InChIKey is ACGLIPLICULNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN4OS/c1-16-17(2)29(14-18-7-9-19(25)10-8-18)24(20(16)13-26)27-23(30)15-28-11-3-5-21(28)22-6-4-12-31-22/h4,6-10,12,21H,3,5,11,14-15H2,1-2H3,(H,27,30).
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide has a molecular weight of 436.56 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide is sourced from PubChem (CID 17422439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).