N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide

C22H19F2N3OS — CID 24521775

IUPACN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2ccc(F)c(F)c2)n(Cc2ccccc2)c1C
InChIInChI=1S/C22H19F2N3OS/c1-14-15(2)27(12-16-6-4-3-5-7-16)22(18(14)11-25)26-21(28)13-29-17-8-9-19(23)20(24)10-17/h3-10H,12-13H2,1-2H3,(H,26,28)
InChIKeyZMDLFAREKJSASK-UHFFFAOYSA-N
MW411.48 g/mol
LogP5.03
Rot. Bonds6

About N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide

N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide (PubChem CID 24521775) has the molecular formula C22H19F2N3OS and a molecular weight of 411.48 g/mol. Its IUPAC name is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide
PubChem CID24521775
Molecular FormulaC22H19F2N3OS
Molecular Weight411.48 g/mol
Exact Mass411.12
IUPAC NameN-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide
SMILESCc1c(C#N)c(NC(=O)CSc2ccc(F)c(F)c2)n(Cc2ccccc2)c1C
InChIInChI=1S/C22H19F2N3OS/c1-14-15(2)27(12-16-6-4-3-5-7-16)22(18(14)11-25)26-21(28)13-29-17-8-9-19(23)20(24)10-17/h3-10H,12-13H2,1-2H3,(H,26,28)
InChIKeyZMDLFAREKJSASK-UHFFFAOYSA-N
XLogP5.03
TPSA57.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.48
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-2-(3,4-difluorophenyl)sulfanylacetamide
CID 7737236
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(2-methylphenyl)sulfanylacetamide
CID 52727964
2-benzylsulfanyl-N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]acetamide
CID 9459463
2-anilino-N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)acetamide
CID 18286150
N-[3-cyano-1-(furan-2-ylmethyl)-4,5-dimethylpyrrol-2-yl]-3-(3,4-difluorophenyl)sulfanylpropanamide
CID 134011027
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetamide
CID 27265237
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(N-methylanilino)acetamide
CID 9250327
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(cyclopropylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 24521659
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-(2-methoxyanilino)acetamide
CID 9273951
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-[[5-(prop-2-enylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 27269875
N-[3-cyano-1-[(4-fluorophenyl)methyl]-4,5-dimethylpyrrol-2-yl]-2-(1-propan-2-yltetrazol-5-yl)sulfanylacetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide?
The IUPAC name of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide (CID 24521775) is N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide.
What is the SMILES notation for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide?
The canonical SMILES for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide is Cc1c(C#N)c(NC(=O)CSc2ccc(F)c(F)c2)n(Cc2ccccc2)c1C.
What is the InChIKey of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide?
The InChIKey is ZMDLFAREKJSASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N3OS/c1-14-15(2)27(12-16-6-4-3-5-7-16)22(18(14)11-25)26-21(28)13-29-17-8-9-19(23)20(24)10-17/h3-10H,12-13H2,1-2H3,(H,26,28).
What are the key properties of N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide?
N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide has a molecular weight of 411.48 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-(3,4-difluorophenyl)sulfanylacetamide is sourced from PubChem (CID 24521775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).