[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

C21H23FN4OS2 — CID 46647005

IUPAC[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1c(C#N)c(NC(=O)CSC(=S)N2CCCC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C21H23FN4OS2/c1-14-15(2)26(12-16-5-7-17(22)8-6-16)20(18(14)11-23)24-19(27)13-29-21(28)25-9-3-4-10-25/h5-8H,3-4,9-10,12-13H2,1-2H3,(H,24,27)
InChIKeyOUAXAERIAYVBFD-UHFFFAOYSA-N
MW430.57 g/mol
LogP4.22
Rot. Bonds5

About [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate

[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (PubChem CID 46647005) has the molecular formula C21H23FN4OS2 and a molecular weight of 430.57 g/mol. Its IUPAC name is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.

Molecular Properties

Compound Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
PubChem CID46647005
Molecular FormulaC21H23FN4OS2
Molecular Weight430.57 g/mol
Exact Mass430.13
IUPAC Name[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate
SMILESCc1c(C#N)c(NC(=O)CSC(=S)N2CCCC2)n(Cc2ccc(F)cc2)c1C
InChIInChI=1S/C21H23FN4OS2/c1-14-15(2)26(12-16-5-7-17(22)8-6-16)20(18(14)11-23)24-19(27)13-29-21(28)25-9-3-4-10-25/h5-8H,3-4,9-10,12-13H2,1-2H3,(H,24,27)
InChIKeyOUAXAERIAYVBFD-UHFFFAOYSA-N
XLogP4.22
TPSA61.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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)-2-methylpiperidin-1-yl]acetamide
CID 9460194
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
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-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 55682362
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-(2-methoxyanilino)acetamide
CID 9273951
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
CID 24523212
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16605361
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24521658
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(2-thiophen-2-ylpyrrolidin-1-yl)acetamide
CID 17422439

Frequently Asked Questions

What is the IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The IUPAC name of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate (CID 46647005) is [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate.
What is the SMILES notation for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The canonical SMILES for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is Cc1c(C#N)c(NC(=O)CSC(=S)N2CCCC2)n(Cc2ccc(F)cc2)c1C.
What is the InChIKey of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
The InChIKey is OUAXAERIAYVBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4OS2/c1-14-15(2)26(12-16-5-7-17(22)8-6-16)20(18(14)11-23)24-19(27)13-29-21(28)25-9-3-4-10-25/h5-8H,3-4,9-10,12-13H2,1-2H3,(H,24,27).
What are the key properties of [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate?
[2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate has a molecular weight of 430.57 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]amino]-2-oxoethyl] pyrrolidine-1-carbodithioate is sourced from PubChem (CID 46647005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).