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

C22H27FN4O — CID 9249828

IUPAC2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCCCCC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C22H27FN4O/c1-16-17(2)27(14-18-7-9-19(23)10-8-18)22(20(16)13-24)25-21(28)15-26-11-5-3-4-6-12-26/h7-10H,3-6,11-12,14-15H2,1-2H3,(H,25,28)
InChIKeyMRASUVSTUDPYPE-UHFFFAOYSA-N
MW382.48 g/mol
LogP3.98
Rot. Bonds5

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

2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide (PubChem CID 9249828) has the molecular formula C22H27FN4O and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide.

Molecular Properties

Compound Name2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
PubChem CID9249828
Molecular FormulaC22H27FN4O
Molecular Weight382.48 g/mol
Exact Mass382.22
IUPAC Name2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCCCCC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C22H27FN4O/c1-16-17(2)27(14-18-7-9-19(23)10-8-18)22(20(16)13-24)25-21(28)15-26-11-5-3-4-6-12-26/h7-10H,3-6,11-12,14-15H2,1-2H3,(H,25,28)
InChIKeyMRASUVSTUDPYPE-UHFFFAOYSA-N
XLogP3.98
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
The IUPAC name of 2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide (CID 9249828) is 2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide.
What is the SMILES notation for 2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
The canonical SMILES for 2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCCCCC2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of 2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
The InChIKey is MRASUVSTUDPYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O/c1-16-17(2)27(14-18-7-9-19(23)10-8-18)22(20(16)13-24)25-21(28)15-26-11-5-3-4-6-12-26/h7-10H,3-6,11-12,14-15H2,1-2H3,(H,25,28).
What are the key properties of 2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide?
2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide has a molecular weight of 382.48 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide is sourced from PubChem (CID 9249828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).