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

C26H27FN6O3 — CID 26299435

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C26H27FN6O3/c1-18-19(2)32(16-20-3-5-21(27)6-4-20)26(24(18)15-28)29-25(34)17-30-11-13-31(14-12-30)22-7-9-23(10-8-22)33(35)36/h3-10H,11-14,16-17H2,1-2H3,(H,29,34)
InChIKeyGOLOBNNHYCAFCX-UHFFFAOYSA-N
MW490.54 g/mol
LogP3.83
Rot. Bonds7

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

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (PubChem CID 26299435) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
PubChem CID26299435
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C26H27FN6O3/c1-18-19(2)32(16-20-3-5-21(27)6-4-20)26(24(18)15-28)29-25(34)17-30-11-13-31(14-12-30)22-7-9-23(10-8-22)33(35)36/h3-10H,11-14,16-17H2,1-2H3,(H,29,34)
InChIKeyGOLOBNNHYCAFCX-UHFFFAOYSA-N
XLogP3.83
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-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

Related Compounds

2-[4-[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl]piperazin-1-yl]-N-cyclopropylacetamide
CID 55432570
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-(2-nitrophenyl)piperazin-1-yl]acetamide
CID 24506718
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682362
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
CID 56542609
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]acetamide
CID 9248919
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2,6-dimethylmorpholin-4-yl)acetamide
CID 18093838
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide
CID 30626990
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 9460194
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[methyl-[1-(3-nitrophenyl)ethyl]amino]acetamide
CID 55432255
N-(2-chloro-5-nitrophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 2082970
ethyl 4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 9431071

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide (CID 26299435) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
The InChIKey is GOLOBNNHYCAFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-18-19(2)32(16-20-3-5-21(27)6-4-20)26(24(18)15-28)29-25(34)17-30-11-13-31(14-12-30)22-7-9-23(10-8-22)33(35)36/h3-10H,11-14,16-17H2,1-2H3,(H,29,34).
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide has a molecular weight of 490.54 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 7 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-[4-(4-nitrophenyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 26299435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).