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

C24H30FN5O3S — CID 30626990

IUPACN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C24H30FN5O3S/c1-17-18(2)30(14-19-3-5-20(25)6-4-19)24(22(17)13-26)27-23(31)15-28-8-10-29(11-9-28)21-7-12-34(32,33)16-21/h3-6,21H,7-12,14-16H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyFSLNZKPQWLWRME-NRFANRHFSA-N
MW487.60 g/mol
LogP1.91
Rot. Bonds6

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

N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide (PubChem CID 30626990) has the molecular formula C24H30FN5O3S and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide
PubChem CID30626990
Molecular FormulaC24H30FN5O3S
Molecular Weight487.60 g/mol
Exact Mass487.21
IUPAC NameN-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide
SMILESCc1c(C#N)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)CC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C24H30FN5O3S/c1-17-18(2)30(14-19-3-5-20(25)6-4-19)24(22(17)13-26)27-23(31)15-28-8-10-29(11-9-28)21-7-12-34(32,33)16-21/h3-6,21H,7-12,14-16H2,1-2H3,(H,27,31)/t21-/m0/s1
InChIKeyFSLNZKPQWLWRME-NRFANRHFSA-N
XLogP1.91
TPSA98.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-(propan-2-ylamino)piperidin-1-yl]acetamide
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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-(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-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 26299435
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-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17422439
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-morpholin-4-ylacetamide
CID 9275787
ethyl 4-[2-[(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 9431071
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16605361
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
CID 46647005

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide?
The IUPAC name of 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) is N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide is Cc1c(C#N)c(NC(=O)CN2CCN([C@H]3CCS(=O)(=O)C3)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-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide?
The InChIKey is FSLNZKPQWLWRME-NRFANRHFSA-N. The full InChI is InChI=1S/C24H30FN5O3S/c1-17-18(2)30(14-19-3-5-20(25)6-4-19)24(22(17)13-26)27-23(31)15-28-8-10-29(11-9-28)21-7-12-34(32,33)16-21/h3-6,21H,7-12,14-16H2,1-2H3,(H,27,31)/t21-/m0/s1.
What are the key properties of N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide?
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[4-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide has a molecular weight of 487.60 g/mol, XLogP of 1.91, 6 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-[(3S)-1,1-dioxothiolan-3-yl]piperazin-1-yl]acetamide is sourced from PubChem (CID 30626990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).