N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide

C22H28FN4O2+ — CID 9248920

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C22H27FN4O2/c1-14-10-26(11-15(2)29-14)13-21(28)25-22-20(9-24)16(3)17(4)27(22)12-18-5-7-19(23)8-6-18/h5-8,14-15H,10-13H2,1-4H3,(H,25,28)/p+1/t14-,15-/m1/s1
InChIKeyLKNNLFOEZDCZRX-HUUCEWRRSA-O
MW399.49 g/mol
LogP1.79
Rot. Bonds5

About N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide (PubChem CID 9248920) has the molecular formula C22H28FN4O2+ and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
PubChem CID9248920
Molecular FormulaC22H28FN4O2+
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C22H27FN4O2/c1-14-10-26(11-15(2)29-14)13-21(28)25-22-20(9-24)16(3)17(4)27(22)12-18-5-7-19(23)8-6-18/h5-8,14-15H,10-13H2,1-4H3,(H,25,28)/p+1/t14-,15-/m1/s1
InChIKeyLKNNLFOEZDCZRX-HUUCEWRRSA-O
XLogP1.79
TPSA71.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide (CID 9248920) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide is Cc1c(C#N)c(NC(=O)C[NH+]2C[C@@H](C)O[C@H](C)C2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
The InChIKey is LKNNLFOEZDCZRX-HUUCEWRRSA-O. The full InChI is InChI=1S/C22H27FN4O2/c1-14-10-26(11-15(2)29-14)13-21(28)25-22-20(9-24)16(3)17(4)27(22)12-18-5-7-19(23)8-6-18/h5-8,14-15H,10-13H2,1-4H3,(H,25,28)/p+1/t14-,15-/m1/s1.
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide has a molecular weight of 399.49 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 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-[(2R,6R)-2,6-dimethylmorpholin-4-ium-4-yl]acetamide is sourced from PubChem (CID 9248920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).